(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C32H39N3O5S — CID 125058557

IUPAC(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H39N3O5S/c1-24-14-20-30(21-15-24)41(38,39)35(28-16-18-29(40-3)19-17-28)23-31(36)34(22-26-10-6-4-7-11-26)25(2)32(37)33-27-12-8-5-9-13-27/h4,6-7,10-11,14-21,25,27H,5,8-9,12-13,22-23H2,1-3H3,(H,33,37)/t25-/m1/s1
InChIKeyOOEOVHGHYUWLPS-RUZDIDTESA-N
MW577.75 g/mol
LogP5.07
Rot. Bonds11

About (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125058557) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID125058557
Molecular FormulaC32H39N3O5S
Molecular Weight577.75 g/mol
Exact Mass577.26
IUPAC Name(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H39N3O5S/c1-24-14-20-30(21-15-24)41(38,39)35(28-16-18-29(40-3)19-17-28)23-31(36)34(22-26-10-6-4-7-11-26)25(2)32(37)33-27-12-8-5-9-13-27/h4,6-7,10-11,14-21,25,27H,5,8-9,12-13,22-23H2,1-3H3,(H,33,37)/t25-/m1/s1
InChIKeyOOEOVHGHYUWLPS-RUZDIDTESA-N
XLogP5.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629151
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059873
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175664
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061011
N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132639124
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514520
(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587909
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637712
(2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125058155
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550913
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508003
(2R)-N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061423

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125058557) is (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is OOEOVHGHYUWLPS-RUZDIDTESA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-24-14-20-30(21-15-24)41(38,39)35(28-16-18-29(40-3)19-17-28)23-31(36)34(22-26-10-6-4-7-11-26)25(2)32(37)33-27-12-8-5-9-13-27/h4,6-7,10-11,14-21,25,27H,5,8-9,12-13,22-23H2,1-3H3,(H,33,37)/t25-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 577.75 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125058557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).