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

C39H45N3O4S — CID 133264079

IUPACN-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2cc(C)ccc2C)cc1
InChIInChI=1S/C39H45N3O4S/c1-28-18-21-35(22-19-28)47(45,46)42(36-24-30(3)17-20-31(36)4)27-38(43)41(26-33-14-10-11-29(2)23-33)37(25-32-12-6-5-7-13-32)39(44)40-34-15-8-9-16-34/h5-7,10-14,17-24,34,37H,8-9,15-16,25-27H2,1-4H3,(H,40,44)
InChIKeyASQZNLRHKUIRIB-UHFFFAOYSA-N
MW651.87 g/mol
LogP6.81
Rot. Bonds12

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

N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133264079) has the molecular formula C39H45N3O4S and a molecular weight of 651.87 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133264079
Molecular FormulaC39H45N3O4S
Molecular Weight651.87 g/mol
Exact Mass651.31
IUPAC NameN-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2cc(C)ccc2C)cc1
InChIInChI=1S/C39H45N3O4S/c1-28-18-21-35(22-19-28)47(45,46)42(36-24-30(3)17-20-31(36)4)27-38(43)41(26-33-14-10-11-29(2)23-33)37(25-32-12-6-5-7-13-32)39(44)40-34-15-8-9-16-34/h5-7,10-14,17-24,34,37H,8-9,15-16,25-27H2,1-4H3,(H,40,44)
InChIKeyASQZNLRHKUIRIB-UHFFFAOYSA-N
XLogP6.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125100911
(2S)-N-cyclohexyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100577255
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087036
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125085583
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125086360
N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176337
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125085520
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264092
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088433
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176338
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628829
N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176419

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133264079) is N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2cc(C)ccc2C)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is ASQZNLRHKUIRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O4S/c1-28-18-21-35(22-19-28)47(45,46)42(36-24-30(3)17-20-31(36)4)27-38(43)41(26-33-14-10-11-29(2)23-33)37(25-32-12-6-5-7-13-32)39(44)40-34-15-8-9-16-34/h5-7,10-14,17-24,34,37H,8-9,15-16,25-27H2,1-4H3,(H,40,44).
What are the key properties of N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 651.87 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133264079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).