(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide

C33H41Cl2N3O6S — CID 100729653

About (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide (PubChem CID 100729653) has the molecular formula C33H41Cl2N3O6S and a molecular weight of 678.68 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide
• PubChem CID: 100729653
• Molecular Formula: C33H41Cl2N3O6S
• Molecular Weight: 678.68 g/mol
• Exact Mass: 677.21
• IUPAC Name: (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C33H41Cl2N3O6S/c1-8-23(5)36-33(40)29(9-2)37(19-24-10-12-27(34)28(35)17-24)32(39)20-38(25-15-21(3)14-22(4)16-25)45(41,42)26-11-13-30(43-6)31(18-26)44-7/h10-18,23,29H,8-9,19-20H2,1-7H3,(H,36,40)/t23-,29-/m1/s1
• InChIKey: CAHPXAFTMZBJDP-RNWIMVQKSA-N
• XLogP: 6.54
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide?

The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide (CID 100729653) is (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide.

What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide?

The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide?

The InChIKey is CAHPXAFTMZBJDP-RNWIMVQKSA-N. The full InChI is InChI=1S/C33H41Cl2N3O6S/c1-8-23(5)36-33(40)29(9-2)37(19-24-10-12-27(34)28(35)17-24)32(39)20-38(25-15-21(3)14-22(4)16-25)45(41,42)26-11-13-30(43-6)31(18-26)44-7/h10-18,23,29H,8-9,19-20H2,1-7H3,(H,36,40)/t23-,29-/m1/s1.

What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide?

(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide has a molecular weight of 678.68 g/mol, XLogP of 6.54, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100729653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).