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

C32H37Cl2N3O4S — CID 133251417

IUPACN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-3-23-13-16-27(17-14-23)37(42(2,40)41)22-31(38)36(21-25-15-18-28(33)29(34)19-25)30(20-24-9-5-4-6-10-24)32(39)35-26-11-7-8-12-26/h4-6,9-10,13-19,26,30H,3,7-8,11-12,20-22H2,1-2H3,(H,35,39)
InChIKeyVNEXYPMGKOHBCY-UHFFFAOYSA-N
MW630.64 g/mol
LogP6.02
Rot. Bonds12

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

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133251417) 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-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133251417
Molecular FormulaC32H37Cl2N3O4S
Molecular Weight630.64 g/mol
Exact Mass629.19
IUPAC NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H37Cl2N3O4S/c1-3-23-13-16-27(17-14-23)37(42(2,40)41)22-31(38)36(21-25-15-18-28(33)29(34)19-25)30(20-24-9-5-4-6-10-24)32(39)35-26-11-7-8-12-26/h4-6,9-10,13-19,26,30H,3,7-8,11-12,20-22H2,1-2H3,(H,35,39)
InChIKeyVNEXYPMGKOHBCY-UHFFFAOYSA-N
XLogP6.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100534960
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251369
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251365
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100652770
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251468
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125083188
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125092526
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125050252
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125072829
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536024
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125083996
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100592447

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133251417) is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is VNEXYPMGKOHBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-3-23-13-16-27(17-14-23)37(42(2,40)41)22-31(38)36(21-25-15-18-28(33)29(34)19-25)30(20-24-9-5-4-6-10-24)32(39)35-26-11-7-8-12-26/h4-6,9-10,13-19,26,30H,3,7-8,11-12,20-22H2,1-2H3,(H,35,39).
What are the key properties of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 630.64 g/mol, XLogP of 6.02, 12 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-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133251417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).