(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

C31H37N3O4S — CID 125059199

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H37N3O4S/c1-23-11-9-13-26(19-23)21-33(25(3)31(36)32-27-14-7-8-15-27)30(35)22-34(28-16-10-12-24(2)20-28)39(37,38)29-17-5-4-6-18-29/h4-6,9-13,16-20,25,27H,7-8,14-15,21-22H2,1-3H3,(H,32,36)/t25-/m1/s1
InChIKeyRFMYEXJDTRUEMU-RUZDIDTESA-N
MW547.72 g/mol
LogP4.97
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125059199) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125059199
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C31H37N3O4S/c1-23-11-9-13-26(19-23)21-33(25(3)31(36)32-27-14-7-8-15-27)30(35)22-34(28-16-10-12-24(2)20-28)39(37,38)29-17-5-4-6-18-29/h4-6,9-13,16-20,25,27H,7-8,14-15,21-22H2,1-3H3,(H,32,36)/t25-/m1/s1
InChIKeyRFMYEXJDTRUEMU-RUZDIDTESA-N
XLogP4.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628849
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125063004
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125085894
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631517
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132636087
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631207
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629871
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061557
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629883
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638543
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062518
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132634394

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125059199) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is RFMYEXJDTRUEMU-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-23-11-9-13-26(19-23)21-33(25(3)31(36)32-27-14-7-8-15-27)30(35)22-34(28-16-10-12-24(2)20-28)39(37,38)29-17-5-4-6-18-29/h4-6,9-13,16-20,25,27H,7-8,14-15,21-22H2,1-3H3,(H,32,36)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 547.72 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125059199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).