(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C40H46ClN3O8S — CID 100592657

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

(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100592657) has the molecular formula C40H46ClN3O8S and a molecular weight of 764.34 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100592657
• Molecular Formula: C40H46ClN3O8S
• Molecular Weight: 764.34 g/mol
• Exact Mass: 763.27
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C40H46ClN3O8S/c1-49-31-19-21-36(50-2)34(24-31)44(53(47,48)32-20-22-37(51-3)38(25-32)52-4)27-39(45)43(26-29-15-11-12-18-33(29)41)35(23-28-13-7-5-8-14-28)40(46)42-30-16-9-6-10-17-30/h5,7-8,11-15,18-22,24-25,30,35H,6,9-10,16-17,23,26-27H2,1-4H3,(H,42,46)/t35-/m0/s1
• InChIKey: PWAMPBJAWRCWRF-DHUJRADRSA-N
• XLogP: 6.66
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.34
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100592657) is (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is PWAMPBJAWRCWRF-DHUJRADRSA-N. The full InChI is InChI=1S/C40H46ClN3O8S/c1-49-31-19-21-36(50-2)34(24-31)44(53(47,48)32-20-22-37(51-3)38(25-32)52-4)27-39(45)43(26-29-15-11-12-18-33(29)41)35(23-28-13-7-5-8-14-28)40(46)42-30-16-9-6-10-17-30/h5,7-8,11-15,18-22,24-25,30,35H,6,9-10,16-17,23,26-27H2,1-4H3,(H,42,46)/t35-/m0/s1.

What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 764.34 g/mol, XLogP of 6.66, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100592657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).