(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H41N3O4S — CID 125096729

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C37H41N3O4S/c1-28-21-23-31(24-22-28)26-39(35(25-30-14-5-3-6-15-30)37(42)38-32-16-10-11-17-32)36(41)27-40(34-20-12-9-13-29(34)2)45(43,44)33-18-7-4-8-19-33/h3-9,12-15,18-24,32,35H,10-11,16-17,25-27H2,1-2H3,(H,38,42)/t35-/m1/s1
InChIKeyOSNNFKCVZNCPTD-PGUFJCEWSA-N
MW623.82 g/mol
LogP6.20
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125096729) has the molecular formula C37H41N3O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125096729
Molecular FormulaC37H41N3O4S
Molecular Weight623.82 g/mol
Exact Mass623.28
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C37H41N3O4S/c1-28-21-23-31(24-22-28)26-39(35(25-30-14-5-3-6-15-30)37(42)38-32-16-10-11-17-32)36(41)27-40(34-20-12-9-13-29(34)2)45(43,44)33-18-7-4-8-19-33/h3-9,12-15,18-24,32,35H,10-11,16-17,25-27H2,1-2H3,(H,38,42)/t35-/m1/s1
InChIKeyOSNNFKCVZNCPTD-PGUFJCEWSA-N
XLogP6.20
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 125092479
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100571956
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100514839
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177624
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125085341
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253158
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176604
(2R)-N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125072121
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586793
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087036
N-cyclopentyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247247
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059947

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125096729) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is OSNNFKCVZNCPTD-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H41N3O4S/c1-28-21-23-31(24-22-28)26-39(35(25-30-14-5-3-6-15-30)37(42)38-32-16-10-11-17-32)36(41)27-40(34-20-12-9-13-29(34)2)45(43,44)33-18-7-4-8-19-33/h3-9,12-15,18-24,32,35H,10-11,16-17,25-27H2,1-2H3,(H,38,42)/t35-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 623.82 g/mol, XLogP of 6.20, 12 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)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125096729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).