(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H40ClN3O4S — CID 100504718

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H40ClN3O4S/c1-2-30-15-9-12-20-34(30)41(46(44,45)33-18-7-4-8-19-33)27-36(42)40(26-29-21-23-31(38)24-22-29)35(25-28-13-5-3-6-14-28)37(43)39-32-16-10-11-17-32/h3-9,12-15,18-24,32,35H,2,10-11,16-17,25-27H2,1H3,(H,39,43)/t35-/m0/s1
InChIKeyRHKFOMPXWZQCHE-DHUJRADRSA-N
MW658.26 g/mol
LogP6.80
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100504718) has the molecular formula C37H40ClN3O4S and a molecular weight of 658.26 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100504718
Molecular FormulaC37H40ClN3O4S
Molecular Weight658.26 g/mol
Exact Mass657.24
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H40ClN3O4S/c1-2-30-15-9-12-20-34(30)41(46(44,45)33-18-7-4-8-19-33)27-36(42)40(26-29-21-23-31(38)24-22-29)35(25-28-13-5-3-6-14-28)37(43)39-32-16-10-11-17-32/h3-9,12-15,18-24,32,35H,2,10-11,16-17,25-27H2,1H3,(H,39,43)/t35-/m0/s1
InChIKeyRHKFOMPXWZQCHE-DHUJRADRSA-N
XLogP6.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.26
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125060985
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637391
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176604
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075307
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-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082521
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248232
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638873
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603212
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 133196552
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125086688
(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125101630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100504718) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is RHKFOMPXWZQCHE-DHUJRADRSA-N. The full InChI is InChI=1S/C37H40ClN3O4S/c1-2-30-15-9-12-20-34(30)41(46(44,45)33-18-7-4-8-19-33)27-36(42)40(26-29-21-23-31(38)24-22-29)35(25-28-13-5-3-6-14-28)37(43)39-32-16-10-11-17-32/h3-9,12-15,18-24,32,35H,2,10-11,16-17,25-27H2,1H3,(H,39,43)/t35-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 658.26 g/mol, XLogP of 6.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100504718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).