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

C37H41N3O4S — CID 125086676

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C37H41N3O4S/c1-28-20-22-31(23-21-28)26-39(35(25-30-13-5-3-6-14-30)37(42)38-32-15-9-10-16-32)36(41)27-40(33-17-11-12-29(2)24-33)45(43,44)34-18-7-4-8-19-34/h3-8,11-14,17-24,32,35H,9-10,15-16,25-27H2,1-2H3,(H,38,42)/t35-/m1/s1
InChIKeyDYHKMRLSYODMRW-PGUFJCEWSA-N
MW623.82 g/mol
LogP6.20
Rot. Bonds12

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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125086676) has the molecular formula C37H41N3O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125086676
Molecular FormulaC37H41N3O4S
Molecular Weight623.82 g/mol
Exact Mass623.28
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C37H41N3O4S/c1-28-20-22-31(23-21-28)26-39(35(25-30-13-5-3-6-14-30)37(42)38-32-15-9-10-16-32)36(41)27-40(33-17-11-12-29(2)24-33)45(43,44)34-18-7-4-8-19-34/h3-8,11-14,17-24,32,35H,9-10,15-16,25-27H2,1-2H3,(H,38,42)/t35-/m1/s1
InChIKeyDYHKMRLSYODMRW-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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586540
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249534
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099832
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088433
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089796
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586515
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084765
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125081665
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176263
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586598
2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196572
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125090952

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125086676) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is DYHKMRLSYODMRW-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H41N3O4S/c1-28-20-22-31(23-21-28)26-39(35(25-30-13-5-3-6-14-30)37(42)38-32-15-9-10-16-32)36(41)27-40(33-17-11-12-29(2)24-33)45(43,44)34-18-7-4-8-19-34/h3-8,11-14,17-24,32,35H,9-10,15-16,25-27H2,1-2H3,(H,38,42)/t35-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-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)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125086676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).