(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H35ClN2O2 — CID 100600499

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C31H35ClN2O2/c1-23-11-8-9-15-26(23)21-30(35)34(22-25-14-10-16-27(32)19-25)29(20-24-12-4-2-5-13-24)31(36)33-28-17-6-3-7-18-28/h2,4-5,8-16,19,28-29H,3,6-7,17-18,20-22H2,1H3,(H,33,36)/t29-/m0/s1
InChIKeyWNRNKBBIDQQPOB-LJAQVGFWSA-N
MW503.09 g/mol
LogP6.28
Rot. Bonds9

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100600499) has the molecular formula C31H35ClN2O2 and a molecular weight of 503.09 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100600499
Molecular FormulaC31H35ClN2O2
Molecular Weight503.09 g/mol
Exact Mass502.24
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C31H35ClN2O2/c1-23-11-8-9-15-26(23)21-30(35)34(22-25-14-10-16-27(32)19-25)29(20-24-12-4-2-5-13-24)31(36)33-28-17-6-3-7-18-28/h2,4-5,8-16,19,28-29H,3,6-7,17-18,20-22H2,1H3,(H,33,36)/t29-/m0/s1
InChIKeyWNRNKBBIDQQPOB-LJAQVGFWSA-N
XLogP6.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248169
(2R)-2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595238
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600545
(2R)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100576064
2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263659
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100538338
(2S)-N-cyclohexyl-2-[[2-(2-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590237
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100656589
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632573
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600234
N-cyclopentyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264274
N-cyclopentyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100600499) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccccc1CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is WNRNKBBIDQQPOB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35ClN2O2/c1-23-11-8-9-15-26(23)21-30(35)34(22-25-14-10-16-27(32)19-25)29(20-24-12-4-2-5-13-24)31(36)33-28-17-6-3-7-18-28/h2,4-5,8-16,19,28-29H,3,6-7,17-18,20-22H2,1H3,(H,33,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 503.09 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100600499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).