(2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid

C32H35N3O3 — CID 121454621

IUPAC(2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid
SMILESN#Cc1ccc(-c2ccc([C@H](CNC(=O)c3ccc(C[C@H](N)C(=O)O)cc3)C3CCCCCC3)cc2)cc1
InChIInChI=1S/C32H35N3O3/c33-20-23-9-11-24(12-10-23)25-15-17-27(18-16-25)29(26-5-3-1-2-4-6-26)21-35-31(36)28-13-7-22(8-14-28)19-30(34)32(37)38/h7-18,26,29-30H,1-6,19,21,34H2,(H,35,36)(H,37,38)/t29-,30+/m1/s1
InChIKeyWVVLIVZPLIUUMO-IHLOFXLRSA-N
MW509.65 g/mol
LogP5.66
Rot. Bonds9

About (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid (PubChem CID 121454621) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid
PubChem CID121454621
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Name(2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid
SMILESN#Cc1ccc(-c2ccc([C@H](CNC(=O)c3ccc(C[C@H](N)C(=O)O)cc3)C3CCCCCC3)cc2)cc1
InChIInChI=1S/C32H35N3O3/c33-20-23-9-11-24(12-10-23)25-15-17-27(18-16-25)29(26-5-3-1-2-4-6-26)21-35-31(36)28-13-7-22(8-14-28)19-30(34)32(37)38/h7-18,26,29-30H,1-6,19,21,34H2,(H,35,36)(H,37,38)/t29-,30+/m1/s1
InChIKeyWVVLIVZPLIUUMO-IHLOFXLRSA-N
XLogP5.66
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[4-[[(2R)-2-cyclopentyl-2-[4-[4-(hydroxymethyl)phenyl]phenyl]ethyl]carbamoyl]phenyl]propanoic acid
CID 121454758
(2S)-2-amino-3-[4-[[(2R)-2-(4-bromophenyl)-2-(4,4-dimethylcyclohexyl)ethyl]carbamoyl]phenyl]propanoic acid
CID 121454674
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454710
(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454766
(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
CID 121454841
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
(2S)-2-amino-3-[4-[(4-phenylbenzoyl)amino]phenyl]propanoic acid
CID 58987459
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-phenylbenzamide
CID 95367502
2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 121454741
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454938
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
CID 69484483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid (CID 121454621) is (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid is N#Cc1ccc(-c2ccc([C@H](CNC(=O)c3ccc(C[C@H](N)C(=O)O)cc3)C3CCCCCC3)cc2)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is WVVLIVZPLIUUMO-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H35N3O3/c33-20-23-9-11-24(12-10-23)25-15-17-27(18-16-25)29(26-5-3-1-2-4-6-26)21-35-31(36)28-13-7-22(8-14-28)19-30(34)32(37)38/h7-18,26,29-30H,1-6,19,21,34H2,(H,35,36)(H,37,38)/t29-,30+/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 509.65 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[(2R)-2-[4-(4-cyanophenyl)phenyl]-2-cycloheptylethyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).