(1R,2R)-2-[[4′-[[(Phenylamino)carbonyl]amino][1,1′-biphenyl]-4-yl]carbonyl]cyclopentanecarboxylic acid

C₂₆H₂₄N₂O₄CAS 959122-11-3428.49 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₂₆H₂₄N₂O₄
Molar mass: 428.49 g/mol
Exact mass: 428.1736 Da
Melting point: 187–189 °C
logP: 5.69Crippen estimate
Polar surface area: 99.0 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 6
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed97.4% of notifiers
H319 Causes serious eye irritation100% of notifiers
H400 Very toxic to aquatic life97.4% of notifiers
H410 Very toxic to aquatic life with long lasting effects97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P391, P405, P501

Identifiers

CAS number

959122-11-3

SMILES

O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(NC(O)=Nc3ccccc3)cc2)cc1

InChIKey

BOZRFEQDOFSZBV-DHIUTWEWSA-N

InChI

InChI=1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23-/m1/s1

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Names and synonyms

3 names

Cyclopentanecarboxylic acid, 2-[[4′-[[(phenylamino)carbonyl]amino][1,1′-biphenyl]-4-yl]carbonyl]-, (1R,2R)-
A 922500
(1R,2R)-2-((4'-(((Phenylamino)carbonyl)amino)(1,1'-biphenyl)-4-yl)carbonyl)cyclopentanecarboxylic acid

Work with (1R,2R)-2-[[4′-[[(Phenylamino)carbonyl]amino][1,1′-biphenyl]-4-yl]carbonyl]cyclopentanecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Diphenylurea102-07-847 % similar (+)-cis-2-Benzamidocyclohexanecarboxylic acid26685-82-540 % similar (-)-cis-2-Benzamidocyclohexanecarboxylic acid26693-55-040 % similar trans-1,2-Cyclopentanedicarboxylic acid1461-97-837 % similar Cyclobutyl phenyl ketone5407-98-735 % similar Forchlorfenuron68157-60-835 % similar 1,2-Cyclohexanedicarboxylic acid1687-30-534 % similar (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-[(Phenylmethoxy)carbonyl]-L-tryptophan phenylmethyl ester69876-37-5

Elsewhere

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