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

C32H37ClN2O2 — CID 100580217

IUPAC(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CCc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C32H37ClN2O2/c1-24-12-8-9-16-27(24)23-35(31(36)21-20-26-15-10-11-19-29(26)33)30(22-25-13-4-2-5-14-25)32(37)34-28-17-6-3-7-18-28/h2,4-5,8-16,19,28,30H,3,6-7,17-18,20-23H2,1H3,(H,34,37)/t30-/m0/s1
InChIKeyUNVBBDWPBYPLFJ-PMERELPUSA-N
MW517.11 g/mol
LogP6.67
Rot. Bonds10

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

(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100580217) has the molecular formula C32H37ClN2O2 and a molecular weight of 517.11 g/mol. Its IUPAC name is (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100580217
Molecular FormulaC32H37ClN2O2
Molecular Weight517.11 g/mol
Exact Mass516.25
IUPAC Name(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CCc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C32H37ClN2O2/c1-24-12-8-9-16-27(24)23-35(31(36)21-20-26-15-10-11-19-29(26)33)30(22-25-13-4-2-5-14-25)32(37)34-28-17-6-3-7-18-28/h2,4-5,8-16,19,28,30H,3,6-7,17-18,20-23H2,1H3,(H,34,37)/t30-/m0/s1
InChIKeyUNVBBDWPBYPLFJ-PMERELPUSA-N
XLogP6.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594261
2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247793
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100611248
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100542572
2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261230
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 100580796
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100580058
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247720
2-[(2-chlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247810
N-cyclopentyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263993
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100576330
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100621411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100580217) is (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CCc1ccccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is UNVBBDWPBYPLFJ-PMERELPUSA-N. The full InChI is InChI=1S/C32H37ClN2O2/c1-24-12-8-9-16-27(24)23-35(31(36)21-20-26-15-10-11-19-29(26)33)30(22-25-13-4-2-5-14-25)32(37)34-28-17-6-3-7-18-28/h2,4-5,8-16,19,28,30H,3,6-7,17-18,20-23H2,1H3,(H,34,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 517.11 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100580217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).