(2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid

C28H28N2O4 — CID 10151646

IUPAC(2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c31-25(21-9-3-1-4-10-21)29-23-15-13-20(14-16-23)19-24(26(32)33)30-27(34)28(17-7-8-18-28)22-11-5-2-6-12-22/h1-6,9-16,24H,7-8,17-19H2,(H,29,31)(H,30,34)(H,32,33)/t24-/m0/s1
InChIKeyJWOWPDWNEIDCPS-DEOSSOPVSA-N
MW456.54 g/mol
LogP4.56
Rot. Bonds8

About (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid

(2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid (PubChem CID 10151646) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
PubChem CID10151646
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C28H28N2O4/c31-25(21-9-3-1-4-10-21)29-23-15-13-20(14-16-23)19-24(26(32)33)30-27(34)28(17-7-8-18-28)22-11-5-2-6-12-22/h1-6,9-16,24H,7-8,17-19H2,(H,29,31)(H,30,34)(H,32,33)/t24-/m0/s1
InChIKeyJWOWPDWNEIDCPS-DEOSSOPVSA-N
XLogP4.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[3-[3-(Aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
CID 90480064
3-(4-[(3,5-Dimethylphenyl)amino]-2-{[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl}phenyl)propanoic acid
CID 10413147
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(3-methylphenyl)amino]phenyl}propanoic acid
CID 46887240
3-[4-[(4-~{Tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
CID 17341936
(+/-)-2-(2-Cinnamamidobenzamido)-3-phenylpropanoic acid
CID 11200806
(S)-2-{[1-(4-Cyano-butyl)-cyclopentanecarbonyl]-amino}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10128662
(S)-2-{[1-(4-Cyano-benzyl)-cyclopentanecarbonyl]-amino}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10196606
(S)-2-{[1-(2-Acetylamino-ethyl)-cyclopentanecarbonyl]-amino}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10239567
(S)-2-[(1-But-3-enyl-cyclopentanecarbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10311341
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]propanoic acid
CID 44351874
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-phenyl]-propionic acid
CID 44351896
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,6-dioxo-3-phenyl-piperidin-1-yl)-phenyl]-propionic acid
CID 44352017

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid (CID 10151646) is (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid?
The InChIKey is JWOWPDWNEIDCPS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-25(21-9-3-1-4-10-21)29-23-15-13-20(14-16-23)19-24(26(32)33)30-27(34)28(17-7-8-18-28)22-11-5-2-6-12-22/h1-6,9-16,24H,7-8,17-19H2,(H,29,31)(H,30,34)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid?
(2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid has a molecular weight of 456.54 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-benzamidophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 10151646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).