(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide

C23H28Cl2N2O2 — CID 100599616

About (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide (PubChem CID 100599616) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide
• PubChem CID: 100599616
• Molecular Formula: C23H28Cl2N2O2
• Molecular Weight: 435.40 g/mol
• Exact Mass: 434.15
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C23H28Cl2N2O2/c1-5-16(3)26-23(29)17(4)27(14-19-20(24)11-8-12-21(19)25)22(28)13-18-10-7-6-9-15(18)2/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)/t16-,17-/m0/s1
• InChIKey: VAKZQLXKPBPCJX-IRXDYDNUSA-N
• XLogP: 5.18
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.40
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide (CID 100599616) is (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccccc1C.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide?

The InChIKey is VAKZQLXKPBPCJX-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-5-16(3)26-23(29)17(4)27(14-19-20(24)11-8-12-21(19)25)22(28)13-18-10-7-6-9-15(18)2/h6-12,16-17H,5,13-14H2,1-4H3,(H,26,29)/t16-,17-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide has a molecular weight of 435.40 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 100599616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).