(2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H38ClN3O4S — CID 100505915

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C32H38ClN3O4S/c1-23-10-9-11-24(2)31(23)36(41(3,39)40)22-30(37)35(21-26-16-18-27(33)19-17-26)29(20-25-12-5-4-6-13-25)32(38)34-28-14-7-8-15-28/h4-6,9-13,16-19,28-29H,7-8,14-15,20-22H2,1-3H3,(H,34,38)/t29-/m0/s1
InChIKeyHQKVKIIQAPEBCX-LJAQVGFWSA-N
MW596.19 g/mol
LogP5.42
Rot. Bonds11

About (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100505915) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100505915
Molecular FormulaC32H38ClN3O4S
Molecular Weight596.19 g/mol
Exact Mass595.23
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C32H38ClN3O4S/c1-23-10-9-11-24(2)31(23)36(41(3,39)40)22-30(37)35(21-26-16-18-27(33)19-17-26)29(20-25-12-5-4-6-13-25)32(38)34-28-14-7-8-15-28/h4-6,9-13,16-19,28-29H,7-8,14-15,20-22H2,1-3H3,(H,34,38)/t29-/m0/s1
InChIKeyHQKVKIIQAPEBCX-LJAQVGFWSA-N
XLogP5.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.19
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248980
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088183
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248288
N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176380
(2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125087306
(2S)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505875
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125086968
(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573235
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505559
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083002
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177687
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100505915) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cccc(C)c1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is HQKVKIIQAPEBCX-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-23-10-9-11-24(2)31(23)36(41(3,39)40)22-30(37)35(21-26-16-18-27(33)19-17-26)29(20-25-12-5-4-6-13-25)32(38)34-28-14-7-8-15-28/h4-6,9-13,16-19,28-29H,7-8,14-15,20-22H2,1-3H3,(H,34,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 596.19 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100505915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).