(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

C33H41N3O5S — CID 125061822

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H41N3O5S/c1-4-31(33(38)34-27-14-9-10-15-27)35(23-26-13-11-12-25(3)22-26)32(37)24-36(28-18-20-29(21-19-28)41-5-2)42(39,40)30-16-7-6-8-17-30/h6-8,11-13,16-22,27,31H,4-5,9-10,14-15,23-24H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyWYOLEWLIUXPVRK-WJOKGBTCSA-N
MW591.77 g/mol
LogP5.46
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 125061822) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID125061822
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C33H41N3O5S/c1-4-31(33(38)34-27-14-9-10-15-27)35(23-26-13-11-12-25(3)22-26)32(37)24-36(28-18-20-29(21-19-28)41-5-2)42(39,40)30-16-7-6-8-17-30/h6-8,11-13,16-22,27,31H,4-5,9-10,14-15,23-24H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyWYOLEWLIUXPVRK-WJOKGBTCSA-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

(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100538828
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132628869
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642236
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125052526
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523005
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125096698
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132636993
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100583166
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633685
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125051546
N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132625919
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132636246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 125061822) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is WYOLEWLIUXPVRK-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-4-31(33(38)34-27-14-9-10-15-27)35(23-26-13-11-12-25(3)22-26)32(37)24-36(28-18-20-29(21-19-28)41-5-2)42(39,40)30-16-7-6-8-17-30/h6-8,11-13,16-22,27,31H,4-5,9-10,14-15,23-24H2,1-3H3,(H,34,38)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-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)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 125061822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).