(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

C33H41N3O5S — CID 125061396

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O5S/c1-4-29(33(38)34-27-13-9-10-14-27)35(23-26-21-19-25(3)20-22-26)32(37)24-36(30-17-11-12-18-31(30)41-5-2)42(39,40)28-15-7-6-8-16-28/h6-8,11-12,15-22,27,29H,4-5,9-10,13-14,23-24H2,1-3H3,(H,34,38)/t29-/m1/s1
InChIKeyVGWJQMWQJNHPIH-GDLZYMKVSA-N
MW591.77 g/mol
LogP5.46
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 125061396) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID125061396
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H41N3O5S/c1-4-29(33(38)34-27-13-9-10-14-27)35(23-26-21-19-25(3)20-22-26)32(37)24-36(30-17-11-12-18-31(30)41-5-2)42(39,40)28-15-7-6-8-16-28/h6-8,11-12,15-22,27,29H,4-5,9-10,13-14,23-24H2,1-3H3,(H,34,38)/t29-/m1/s1
InChIKeyVGWJQMWQJNHPIH-GDLZYMKVSA-N
XLogP5.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125053868
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637252
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070722
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100546490
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196585
(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525460
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132632235
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125060244
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557868
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125056069
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125051811
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543049

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 125061396) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is VGWJQMWQJNHPIH-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-4-29(33(38)34-27-13-9-10-14-27)35(23-26-21-19-25(3)20-22-26)32(37)24-36(30-17-11-12-18-31(30)41-5-2)42(39,40)28-15-7-6-8-16-28/h6-8,11-12,15-22,27,29H,4-5,9-10,13-14,23-24H2,1-3H3,(H,34,38)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 591.77 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 125061396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).