(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H41N3O5S — CID 125095089

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C37H41N3O5S/c1-28-14-9-12-23-34(28)40(46(43,44)33-21-7-4-8-22-33)27-36(41)39(26-30-17-13-20-32(24-30)45-2)35(25-29-15-5-3-6-16-29)37(42)38-31-18-10-11-19-31/h3-9,12-17,20-24,31,35H,10-11,18-19,25-27H2,1-2H3,(H,38,42)/t35-/m1/s1
InChIKeyMWEKSWPHTNSZCI-PGUFJCEWSA-N
MW639.82 g/mol
LogP5.90
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125095089) has the molecular formula C37H41N3O5S and a molecular weight of 639.82 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125095089
Molecular FormulaC37H41N3O5S
Molecular Weight639.82 g/mol
Exact Mass639.28
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
InChIInChI=1S/C37H41N3O5S/c1-28-14-9-12-23-34(28)40(46(43,44)33-21-7-4-8-22-33)27-36(41)39(26-30-17-13-20-32(24-30)45-2)35(25-29-15-5-3-6-16-29)37(42)38-31-18-10-11-19-31/h3-9,12-17,20-24,31,35H,10-11,18-19,25-27H2,1-2H3,(H,38,42)/t35-/m1/s1
InChIKeyMWEKSWPHTNSZCI-PGUFJCEWSA-N
XLogP5.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261444
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261329
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125088515
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 125092479
(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125088648
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087036
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099470
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100571956
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212639
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132634129
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089391
N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212781

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125095089) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is MWEKSWPHTNSZCI-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H41N3O5S/c1-28-14-9-12-23-34(28)40(46(43,44)33-21-7-4-8-22-33)27-36(41)39(26-30-17-13-20-32(24-30)45-2)35(25-29-15-5-3-6-16-29)37(42)38-31-18-10-11-19-31/h3-9,12-17,20-24,31,35H,10-11,18-19,25-27H2,1-2H3,(H,38,42)/t35-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 639.82 g/mol, XLogP of 5.90, 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-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125095089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).