(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide

C38H43Cl2N3O8S — CID 125093261

About (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125093261) has the molecular formula C38H43Cl2N3O8S and a molecular weight of 772.75 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125093261
• Molecular Formula: C38H43Cl2N3O8S
• Molecular Weight: 772.75 g/mol
• Exact Mass: 771.21
• IUPAC Name: (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C38H43Cl2N3O8S/c1-38(2,3)41-37(45)32(19-25-11-9-8-10-12-25)42(23-26-13-14-27(39)20-30(26)40)36(44)24-43(31-21-28(48-4)15-17-33(31)49-5)52(46,47)29-16-18-34(50-6)35(22-29)51-7/h8-18,20-22,32H,19,23-24H2,1-7H3,(H,41,45)/t32-/m1/s1
• InChIKey: KYTZXUVZSXYOQI-JGCGQSQUSA-N
• XLogP: 6.78
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.75
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 125093261) is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

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

The InChIKey is KYTZXUVZSXYOQI-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H43Cl2N3O8S/c1-38(2,3)41-37(45)32(19-25-11-9-8-10-12-25)42(23-26-13-14-27(39)20-30(26)40)36(44)24-43(31-21-28(48-4)15-17-33(31)49-5)52(46,47)29-16-18-34(50-6)35(22-29)51-7/h8-18,20-22,32H,19,23-24H2,1-7H3,(H,41,45)/t32-/m1/s1.

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

(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 772.75 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125093261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).