(2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C33H40ClN3O6S — CID 100591928

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C33H40ClN3O6S/c1-42-27-18-19-29(31(21-27)43-2)37(44(3,40)41)23-32(38)36(22-25-14-10-11-17-28(25)34)30(20-24-12-6-4-7-13-24)33(39)35-26-15-8-5-9-16-26/h4,6-7,10-14,17-19,21,26,30H,5,8-9,15-16,20,22-23H2,1-3H3,(H,35,39)/t30-/m0/s1
InChIKeyDEKJCLOMKMVGPJ-PMERELPUSA-N
MW642.22 g/mol
LogP5.21
Rot. Bonds13

About (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100591928) has the molecular formula C33H40ClN3O6S and a molecular weight of 642.22 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100591928
Molecular FormulaC33H40ClN3O6S
Molecular Weight642.22 g/mol
Exact Mass641.23
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C33H40ClN3O6S/c1-42-27-18-19-29(31(21-27)43-2)37(44(3,40)41)23-32(38)36(22-25-14-10-11-17-28(25)34)30(20-24-12-6-4-7-13-24)33(39)35-26-15-8-5-9-16-26/h4,6-7,10-14,17-19,21,26,30H,5,8-9,15-16,20,22-23H2,1-3H3,(H,35,39)/t30-/m0/s1
InChIKeyDEKJCLOMKMVGPJ-PMERELPUSA-N
XLogP5.21
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.22
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133253915
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252254
2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629617
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100592019
(2S)-N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587499
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540124
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248301
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093326
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100592657
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084745
(2R)-2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092925
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125070287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100591928) is (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is DEKJCLOMKMVGPJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H40ClN3O6S/c1-42-27-18-19-29(31(21-27)43-2)37(44(3,40)41)23-32(38)36(22-25-14-10-11-17-28(25)34)30(20-24-12-6-4-7-13-24)33(39)35-26-15-8-5-9-16-26/h4,6-7,10-14,17-19,21,26,30H,5,8-9,15-16,20,22-23H2,1-3H3,(H,35,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 642.22 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100591928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).