N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C32H37Cl2N3O4S — CID 133251356

IUPACN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C32H37Cl2N3O4S/c1-22-13-14-23(2)29(17-22)37(42(3,40)41)21-31(38)36(20-25-15-16-27(33)28(34)18-25)30(19-24-9-5-4-6-10-24)32(39)35-26-11-7-8-12-26/h4-6,9-10,13-18,26,30H,7-8,11-12,19-21H2,1-3H3,(H,35,39)
InChIKeyJLXKBRDUYPHXJS-UHFFFAOYSA-N
MW630.64 g/mol
LogP6.08
Rot. Bonds11

About N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133251356) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133251356
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C32H37Cl2N3O4S/c1-22-13-14-23(2)29(17-22)37(42(3,40)41)21-31(38)36(20-25-15-16-27(33)28(34)18-25)30(19-24-9-5-4-6-10-24)32(39)35-26-11-7-8-12-26/h4-6,9-10,13-18,26,30H,7-8,11-12,19-21H2,1-3H3,(H,35,39)
InChIKeyJLXKBRDUYPHXJS-UHFFFAOYSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082478
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 125087410
(2S)-N-cyclopentyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100535756
(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100534960
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520182
N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133253963
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125083996
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133254061
N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133253986
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125099030
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125098355
N-cyclopentyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264177

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133251356) is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(C)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is JLXKBRDUYPHXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-22-13-14-23(2)29(17-22)37(42(3,40)41)21-31(38)36(20-25-15-16-27(33)28(34)18-25)30(19-24-9-5-4-6-10-24)32(39)35-26-11-7-8-12-26/h4-6,9-10,13-18,26,30H,7-8,11-12,19-21H2,1-3H3,(H,35,39).
What are the key properties of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 630.64 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133251356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).