(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C40H46ClN3O7S — CID 100578159

IUPAC(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C40H46ClN3O7S/c1-28-13-11-12-16-30(28)26-43(35(23-29-14-7-5-8-15-29)40(46)42-32-17-9-6-10-18-32)39(45)27-44(34-24-31(41)19-21-36(34)49-2)52(47,48)33-20-22-37(50-3)38(25-33)51-4/h5,7-8,11-16,19-22,24-25,32,35H,6,9-10,17-18,23,26-27H2,1-4H3,(H,42,46)/t35-/m0/s1
InChIKeyXUZKMLSIVHVLJB-DHUJRADRSA-N
MW748.34 g/mol
LogP6.96
Rot. Bonds15

About (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100578159) has the molecular formula C40H46ClN3O7S and a molecular weight of 748.34 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100578159
Molecular FormulaC40H46ClN3O7S
Molecular Weight748.34 g/mol
Exact Mass747.27
IUPAC Name(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C40H46ClN3O7S/c1-28-13-11-12-16-30(28)26-43(35(23-29-14-7-5-8-15-29)40(46)42-32-17-9-6-10-18-32)39(45)27-44(34-24-31(41)19-21-36(34)49-2)52(47,48)33-20-22-37(50-3)38(25-33)51-4/h5,7-8,11-16,19-22,24-25,32,35H,6,9-10,17-18,23,26-27H2,1-4H3,(H,42,46)/t35-/m0/s1
InChIKeyXUZKMLSIVHVLJB-DHUJRADRSA-N
XLogP6.96
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.34
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide with MolForge

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Related Compounds

2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177048
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263864
2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176092
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263804
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125053435
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125080997
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646783
(2R)-2-[(3-bromophenyl)methyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080906
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125069728
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 133175628
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100643013
2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132645525

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100578159) is (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cc(Cl)ccc2OC)cc1OC.
What is the InChIKey of (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is XUZKMLSIVHVLJB-DHUJRADRSA-N. The full InChI is InChI=1S/C40H46ClN3O7S/c1-28-13-11-12-16-30(28)26-43(35(23-29-14-7-5-8-15-29)40(46)42-32-17-9-6-10-18-32)39(45)27-44(34-24-31(41)19-21-36(34)49-2)52(47,48)33-20-22-37(50-3)38(25-33)51-4/h5,7-8,11-16,19-22,24-25,32,35H,6,9-10,17-18,23,26-27H2,1-4H3,(H,42,46)/t35-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 748.34 g/mol, XLogP of 6.96, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100578159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).