(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C38H45N3O8S — CID 125072902

About (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125072902) has the molecular formula C38H45N3O8S and a molecular weight of 703.86 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125072902
• Molecular Formula: C38H45N3O8S
• Molecular Weight: 703.86 g/mol
• Exact Mass: 703.29
• IUPAC Name: (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C38H45N3O8S/c1-26(2)39-38(43)33(21-28-11-9-8-10-12-28)40(24-29-15-13-27(3)14-16-29)37(42)25-41(32-22-30(46-4)17-19-34(32)47-5)50(44,45)31-18-20-35(48-6)36(23-31)49-7/h8-20,22-23,26,33H,21,24-25H2,1-7H3,(H,39,43)/t33-/m1/s1
• InChIKey: SAOUAQOAWMJIRN-MGBGTMOVSA-N
• XLogP: 5.39
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.86
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125072902) is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is SAOUAQOAWMJIRN-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H45N3O8S/c1-26(2)39-38(43)33(21-28-11-9-8-10-12-28)40(24-29-15-13-27(3)14-16-29)37(42)25-41(32-22-30(46-4)17-19-34(32)47-5)50(44,45)31-18-20-35(48-6)36(23-31)49-7/h8-20,22-23,26,33H,21,24-25H2,1-7H3,(H,39,43)/t33-/m1/s1.

What are the key properties of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 703.86 g/mol, XLogP of 5.39, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125072902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).