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

C38H43N3O5S — CID 125088908

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C38H43N3O5S/c1-29-18-20-31(21-19-29)27-40(36(26-30-12-6-3-7-13-30)38(43)39-32-14-8-4-9-15-32)37(42)28-41(33-22-24-34(46-2)25-23-33)47(44,45)35-16-10-5-11-17-35/h3,5-7,10-13,16-25,32,36H,4,8-9,14-15,26-28H2,1-2H3,(H,39,43)/t36-/m1/s1
InChIKeyXCDXFRKXLZMSQJ-PSXMRANNSA-N
MW653.85 g/mol
LogP6.29
Rot. Bonds13

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

(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125088908) has the molecular formula C38H43N3O5S and a molecular weight of 653.85 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125088908
Molecular FormulaC38H43N3O5S
Molecular Weight653.85 g/mol
Exact Mass653.29
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C38H43N3O5S/c1-29-18-20-31(21-19-29)27-40(36(26-30-12-6-3-7-13-30)38(43)39-32-14-8-4-9-15-32)37(42)28-41(33-22-24-34(46-2)25-23-33)47(44,45)35-16-10-5-11-17-35/h3,5-7,10-13,16-25,32,36H,4,8-9,14-15,26-28H2,1-2H3,(H,39,43)/t36-/m1/s1
InChIKeyXCDXFRKXLZMSQJ-PSXMRANNSA-N
XLogP6.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587909
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175664
(2R)-N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097887
N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247321
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095500
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249594
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586515
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212764
N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261359
(2R)-N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104196
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100577384
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248336

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125088908) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is XCDXFRKXLZMSQJ-PSXMRANNSA-N. The full InChI is InChI=1S/C38H43N3O5S/c1-29-18-20-31(21-19-29)27-40(36(26-30-12-6-3-7-13-30)38(43)39-32-14-8-4-9-15-32)37(42)28-41(33-22-24-34(46-2)25-23-33)47(44,45)35-16-10-5-11-17-35/h3,5-7,10-13,16-25,32,36H,4,8-9,14-15,26-28H2,1-2H3,(H,39,43)/t36-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 653.85 g/mol, XLogP of 6.29, 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)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125088908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).