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

C32H40ClN3O8S — CID 125105986

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

(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide (PubChem CID 125105986) has the molecular formula C32H40ClN3O8S and a molecular weight of 662.21 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
• PubChem CID: 125105986
• Molecular Formula: C32H40ClN3O8S
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.22
• IUPAC Name: (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C32H40ClN3O8S/c1-21(31(38)34-32(2,3)4)35(19-22-9-11-23(33)12-10-22)30(37)20-36(26-17-24(41-5)13-15-27(26)42-6)45(39,40)25-14-16-28(43-7)29(18-25)44-8/h9-18,21H,19-20H2,1-8H3,(H,34,38)/t21-/m1/s1
• InChIKey: ZDLXAZVDFHFEOH-OAQYLSRUSA-N
• XLogP: 4.90
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide (CID 125105986) is (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide.

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

The canonical SMILES for (2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)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-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide?

The InChIKey is ZDLXAZVDFHFEOH-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H40ClN3O8S/c1-21(31(38)34-32(2,3)4)35(19-22-9-11-23(33)12-10-22)30(37)20-36(26-17-24(41-5)13-15-27(26)42-6)45(39,40)25-14-16-28(43-7)29(18-25)44-8/h9-18,21H,19-20H2,1-8H3,(H,34,38)/t21-/m1/s1.

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

(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide has a molecular weight of 662.21 g/mol, XLogP of 4.90, 13 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-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125105986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).