1-[(2-(acetylamino)-4-{2-[4-({(Z)-[(tert-butoxycarbonyl)amino][(tert-butoxycarbonyl)imino]methyl}amino)phenyl]ethyl}-1,3-thiazol-5-yl)carbonyl]-4-piperidinecarboxylic acid

An aromatic carboxylic acid, C31H42N6O8S, 658.778 g/mol.

verified recordOrganic — aromatic carboxylic acid

Identifiers

Molecular formula: C₃₁H₄₂N₆O₈S
Molecular weight: 658.778 g/mol
Exact mass: 658.278483 g/mol
IUPAC name: 1-[2-acetamido-4-[2-[4-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethyl]-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
SMILES: CC(=O)Nc1nc(CCc2ccc(NC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c(C(=O)N2CCC(C(=O)O)CC2)s1
InChI: InChI=1S/C31H42N6O8S/c1-18(38)32-27-34-22(23(46-27)24(39)37-16-14-20(15-17-37)25(40)41)13-10-19-8-11-21(12-9-19)33-26(35-28(42)44-30(2,3)4)36-29(43)45-31(5,6)7/h8-9,11-12,20H,10,13-17H2,1-7H3,(H,40,41)(H,32,34,38)(H2,33,35,36,42,43)
InChIKey: JEUVYOVYANQMSL-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 658.8 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 658.27848349 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 5.3calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 217 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 1140calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 4calculated · reference compound database
H-bond acceptors: 10calculated · reference compound database
logP: 5.0512calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 188.62 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 4calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 9calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 7calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 173.1924 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.5161calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.2314calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon31 atoms · 56.5% by mass
O Oxygen8 atoms · 19.4% by mass
N Nitrogen6 atoms · 12.8% by mass
H Hydrogen42 atoms · 6.4% by mass
S Sulfur1 atom · 4.9% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 46
Total atoms, hydrogen included: 88
Rings: 3
Aromatic rings: 2
Stereocentres: 0
Formal charge: 0

Functional groups

Carboxylic acid
A carbon double-bonded to oxygen and bonded to an –OH group; acidic.
Ester
A carbonyl bonded to an oxygen that links to another carbon.
Amide
A carbonyl bonded directly to nitrogen.
Ether
An oxygen bridging two carbons.
Secondary aromatic amine
A nitrogen bonded to an aromatic ring, one other carbon and one hydrogen.
Aromatic ring
A flat six-membered ring with delocalised electrons.
Aromatic ring (five-membered)
A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves 1-[(2-(acetylamino)-4-{2-[4-({(Z)-[(tert-butoxycarbonyl)amino][(tert-butoxycarbonyl)imino]methyl}amino)phenyl]ethyl}-1,3-thiazol-5-yl)carbonyl]-4-piperidinecarboxylic acid yet.

Other names for it

The systematic name on this record is 1-[2-acetamido-4-[2-[4-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethyl]-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid.

Structurally related

Nothing structurally close to 1-[(2-(acetylamino)-4-{2-[4-({(Z)-[(tert-butoxycarbonyl)amino][(tert-butoxycarbonyl)imino]methyl}amino)phenyl]ethyl}-1,3-thiazol-5-yl)carbonyl]-4-piperidinecarboxylic acid has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as 1-[(2-(acetylamino)-4-{2-[4-({(Z)-[(tert-butoxycarbonyl)amino][(tert-butoxycarbonyl)imino]methyl}amino)phenyl]ethyl}-1,3-thiazol-5-yl)carbonyl]-4-piperidinecarboxylic acid. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,4-Dioxane

used as a reactant

C₄H₈O₂, 88.106 g/mol.

Where these values came from

reference compound database21914914
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.