(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide

C40H45Cl2N3O8S — CID 100660675

About (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100660675) has the molecular formula C40H45Cl2N3O8S and a molecular weight of 798.79 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100660675
• Molecular Formula: C40H45Cl2N3O8S
• Molecular Weight: 798.79 g/mol
• Exact Mass: 797.23
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C40H45Cl2N3O8S/c1-50-29-18-20-36(51-2)34(23-29)45(54(48,49)30-19-21-37(52-3)38(24-30)53-4)26-39(46)44(25-31-32(41)16-11-17-33(31)42)35(22-27-12-7-5-8-13-27)40(47)43-28-14-9-6-10-15-28/h5,7-8,11-13,16-21,23-24,28,35H,6,9-10,14-15,22,25-26H2,1-4H3,(H,43,47)/t35-/m0/s1
• InChIKey: LGXQYUCFIFXRFR-DHUJRADRSA-N
• XLogP: 7.31
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.79
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 100660675) is (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is LGXQYUCFIFXRFR-DHUJRADRSA-N. The full InChI is InChI=1S/C40H45Cl2N3O8S/c1-50-29-18-20-36(51-2)34(23-29)45(54(48,49)30-19-21-37(52-3)38(24-30)53-4)26-39(46)44(25-31-32(41)16-11-17-33(31)42)35(22-27-12-7-5-8-13-27)40(47)43-28-14-9-6-10-15-28/h5,7-8,11-13,16-21,23-24,28,35H,6,9-10,14-15,22,25-26H2,1-4H3,(H,43,47)/t35-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 798.79 g/mol, XLogP of 7.31, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100660675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).