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

C32H39N3O5S — CID 125058155

IUPAC(2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H39N3O5S/c1-23-12-18-30(19-13-23)41(38,39)35(28-14-16-29(40-4)17-15-28)22-31(36)34(21-26-9-7-8-24(2)20-26)25(3)32(37)33-27-10-5-6-11-27/h7-9,12-20,25,27H,5-6,10-11,21-22H2,1-4H3,(H,33,37)/t25-/m1/s1
InChIKeyOXJIFJOIDYVCDY-RUZDIDTESA-N
MW577.75 g/mol
LogP4.98
Rot. Bonds11

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

(2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 125058155) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID125058155
Molecular FormulaC32H39N3O5S
Molecular Weight577.75 g/mol
Exact Mass577.26
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H39N3O5S/c1-23-12-18-30(19-13-23)41(38,39)35(28-14-16-29(40-4)17-15-28)22-31(36)34(21-26-9-7-8-24(2)20-26)25(3)32(37)33-27-10-5-6-11-27/h7-9,12-20,25,27H,5-6,10-11,21-22H2,1-4H3,(H,33,37)/t25-/m1/s1
InChIKeyOXJIFJOIDYVCDY-RUZDIDTESA-N
XLogP4.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125102869
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125060113
N-cyclohexyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132631136
(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-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508041
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629151
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132631601
(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125058557
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 125059030
(2R)-N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104196
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059873
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632359

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 125058155) is (2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is OXJIFJOIDYVCDY-RUZDIDTESA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-23-12-18-30(19-13-23)41(38,39)35(28-14-16-29(40-4)17-15-28)22-31(36)34(21-26-9-7-8-24(2)20-26)25(3)32(37)33-27-10-5-6-11-27/h7-9,12-20,25,27H,5-6,10-11,21-22H2,1-4H3,(H,33,37)/t25-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 577.75 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125058155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).