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

C37H40ClN3O4S — CID 125093266

IUPAC(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C37H40ClN3O4S/c1-27-12-16-30(17-13-27)25-40(35(24-29-8-4-3-5-9-29)37(43)39-32-10-6-7-11-32)36(42)26-41(33-20-18-31(38)19-21-33)46(44,45)34-22-14-28(2)15-23-34/h3-5,8-9,12-23,32,35H,6-7,10-11,24-26H2,1-2H3,(H,39,43)/t35-/m1/s1
InChIKeyKYUOCOXVQKQWCE-PGUFJCEWSA-N
MW658.26 g/mol
LogP6.85
Rot. Bonds12

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

(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125093266) has the molecular formula C37H40ClN3O4S and a molecular weight of 658.26 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125093266
Molecular FormulaC37H40ClN3O4S
Molecular Weight658.26 g/mol
Exact Mass657.24
IUPAC Name(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C37H40ClN3O4S/c1-27-12-16-30(17-13-27)25-40(35(24-29-8-4-3-5-9-29)37(43)39-32-10-6-7-11-32)36(42)26-41(33-20-18-31(38)19-21-33)46(44,45)34-22-14-28(2)15-23-34/h3-5,8-9,12-23,32,35H,6-7,10-11,24-26H2,1-2H3,(H,39,43)/t35-/m1/s1
InChIKeyKYUOCOXVQKQWCE-PGUFJCEWSA-N
XLogP6.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.26
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176779
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092197
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176608
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248926
(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100514968
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087861
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252544
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095500
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125100662
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264087
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089788
N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247263

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125093266) is (2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is KYUOCOXVQKQWCE-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H40ClN3O4S/c1-27-12-16-30(17-13-27)25-40(35(24-29-8-4-3-5-9-29)37(43)39-32-10-6-7-11-32)36(42)26-41(33-20-18-31(38)19-21-33)46(44,45)34-22-14-28(2)15-23-34/h3-5,8-9,12-23,32,35H,6-7,10-11,24-26H2,1-2H3,(H,39,43)/t35-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 658.26 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125093266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).