(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H36ClN3O4S — CID 100500672

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C31H36ClN3O4S/c1-23-11-6-9-18-28(23)35(40(2,38)39)22-30(36)34(21-25-14-10-15-26(32)19-25)29(20-24-12-4-3-5-13-24)31(37)33-27-16-7-8-17-27/h3-6,9-15,18-19,27,29H,7-8,16-17,20-22H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeyLITYCOQBHDOSGU-LJAQVGFWSA-N
MW582.17 g/mol
LogP5.11
Rot. Bonds11

About (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100500672) has the molecular formula C31H36ClN3O4S and a molecular weight of 582.17 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100500672
Molecular FormulaC31H36ClN3O4S
Molecular Weight582.17 g/mol
Exact Mass581.21
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C31H36ClN3O4S/c1-23-11-6-9-18-28(23)35(40(2,38)39)22-30(36)34(21-25-14-10-15-26(32)19-25)29(20-24-12-4-3-5-13-24)31(37)33-27-16-7-8-17-27/h3-6,9-15,18-19,27,29H,7-8,16-17,20-22H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeyLITYCOQBHDOSGU-LJAQVGFWSA-N
XLogP5.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.17
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177359
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099757
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099434
(2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103490
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520134
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100529888
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100626358
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502118
(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573235
2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247947
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177374
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100500672) is (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is LITYCOQBHDOSGU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36ClN3O4S/c1-23-11-6-9-18-28(23)35(40(2,38)39)22-30(36)34(21-25-14-10-15-26(32)19-25)29(20-24-12-4-3-5-13-24)31(37)33-27-16-7-8-17-27/h3-6,9-15,18-19,27,29H,7-8,16-17,20-22H2,1-2H3,(H,33,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 582.17 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100500672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).