(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide

C25H32Cl2N2O2 — CID 100732069

About (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide (PubChem CID 100732069) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
• PubChem CID: 100732069
• Molecular Formula: C25H32Cl2N2O2
• Molecular Weight: 463.45 g/mol
• Exact Mass: 462.18
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1
• InChI: InChI=1S/C25H32Cl2N2O2/c1-6-18(5)28-25(31)23(7-2)29(15-20-10-11-21(26)22(27)13-20)24(30)14-19-9-8-16(3)17(4)12-19/h8-13,18,23H,6-7,14-15H2,1-5H3,(H,28,31)/t18-,23+/m0/s1
• InChIKey: DGTNPNORBJOFQC-FDDCHVKYSA-N
• XLogP: 5.87
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide (CID 100732069) is (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide.

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

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(C)c(C)c1.

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

The InChIKey is DGTNPNORBJOFQC-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2/c1-6-18(5)28-25(31)23(7-2)29(15-20-10-11-21(26)22(27)13-20)24(30)14-19-9-8-16(3)17(4)12-19/h8-13,18,23H,6-7,14-15H2,1-5H3,(H,28,31)/t18-,23+/m0/s1.

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

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide has a molecular weight of 463.45 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]butanamide is sourced from PubChem (CID 100732069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).