(2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

C32H31N3O4 — CID 11329870

IUPAC(2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCCC2)C(=O)O)cc1)c1ccnc2ccccc12
InChIInChI=1S/C32H31N3O4/c36-29(26-17-20-33-27-12-6-5-11-25(26)27)34-24-15-13-22(14-16-24)21-28(30(37)38)35-31(39)32(18-7-2-8-19-32)23-9-3-1-4-10-23/h1,3-6,9-17,20,28H,2,7-8,18-19,21H2,(H,34,36)(H,35,39)(H,37,38)/t28-/m0/s1
InChIKeyFLZYYAISUQVFGM-NDEPHWFRSA-N
MW521.62 g/mol
LogP5.50
Rot. Bonds8

About (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

(2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (PubChem CID 11329870) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
PubChem CID11329870
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name(2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCCC2)C(=O)O)cc1)c1ccnc2ccccc12
InChIInChI=1S/C32H31N3O4/c36-29(26-17-20-33-27-12-6-5-11-25(26)27)34-24-15-13-22(14-16-24)21-28(30(37)38)35-31(39)32(18-7-2-8-19-32)23-9-3-1-4-10-23/h1,3-6,9-17,20,28H,2,7-8,18-19,21H2,(H,34,36)(H,35,39)(H,37,38)/t28-/m0/s1
InChIKeyFLZYYAISUQVFGM-NDEPHWFRSA-N
XLogP5.50
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
SB 218795
CID 6604858
2-[(2,6-Dichlorophenyl)formamido]-3-[2-(pyridin-4-yl)quinolin-6-yl]propanoic acid
CID 10389798
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}methyl)amino]phenyl}acetic acid
CID 16090331
2-[4-({[3-(3-Benzoylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648474
methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoate
CID 164609663
Methyl 2-{[2-(pyridin-4-yl)quinolin-4-yl]formamido}acetate
CID 2349755
(2S)-2-[[4-[3-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 15513650
Methyl 2-[(6-methyl-2-(4-pyridyl)-4-quinolyl)carbonylamino]acetate
CID 1261286
Phenyl-[(2-phenyl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 4529080
N-[(S)-alpha-(Methoxycarbonyl)benzyl]-2-phenylquinoline-4-carboxamide
CID 6604014
{[2-(2-Fluoro-phenyl)-quinoline-4-carbonyl]-amino}-phenyl-acetic acid methyl ester
CID 10136512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (CID 11329870) is (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCCC2)C(=O)O)cc1)c1ccnc2ccccc12.
What is the InChIKey of (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is FLZYYAISUQVFGM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31N3O4/c36-29(26-17-20-33-27-12-6-5-11-25(26)27)34-24-15-13-22(14-16-24)21-28(30(37)38)35-31(39)32(18-7-2-8-19-32)23-9-3-1-4-10-23/h1,3-6,9-17,20,28H,2,7-8,18-19,21H2,(H,34,36)(H,35,39)(H,37,38)/t28-/m0/s1.
What are the key properties of (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
(2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-phenylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 11329870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).