2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H36BrN3O5S — CID 133261390

IUPAC2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H36BrN3O5S/c1-40-28-17-8-12-24(18-28)21-34(30(36)22-35(41(2,38)39)27-16-9-13-25(32)20-27)29(19-23-10-4-3-5-11-23)31(37)33-26-14-6-7-15-26/h3-5,8-13,16-18,20,26,29H,6-7,14-15,19,21-22H2,1-2H3,(H,33,37)
InChIKeyZBWZQVGWIMSVMG-UHFFFAOYSA-N
MW642.62 g/mol
LogP4.92
Rot. Bonds12

About 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133261390) has the molecular formula C31H36BrN3O5S and a molecular weight of 642.62 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133261390
Molecular FormulaC31H36BrN3O5S
Molecular Weight642.62 g/mol
Exact Mass641.16
IUPAC Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H36BrN3O5S/c1-40-28-17-8-12-24(18-28)21-34(30(36)22-35(41(2,38)39)27-16-9-13-25(32)20-27)29(19-23-10-4-3-5-11-23)31(37)33-26-14-6-7-15-26/h3-5,8-13,16-18,20,26,29H,6-7,14-15,19,21-22H2,1-2H3,(H,33,37)
InChIKeyZBWZQVGWIMSVMG-UHFFFAOYSA-N
XLogP4.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520307
(2R)-2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072095
(2R)-N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125081720
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075289
N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261441
N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212752
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261408
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099470
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087266
N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132623890
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540060
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252923

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133261390) is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is ZBWZQVGWIMSVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O5S/c1-40-28-17-8-12-24(18-28)21-34(30(36)22-35(41(2,38)39)27-16-9-13-25(32)20-27)29(19-23-10-4-3-5-11-23)31(37)33-26-14-6-7-15-26/h3-5,8-13,16-18,20,26,29H,6-7,14-15,19,21-22H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 642.62 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133261390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).