(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide

C26H35ClN2O2 — CID 100556959

About (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide (PubChem CID 100556959) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
• PubChem CID: 100556959
• Molecular Formula: C26H35ClN2O2
• Molecular Weight: 443.03 g/mol
• Exact Mass: 442.24
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H35ClN2O2/c1-6-19(4)28-26(31)20(5)29(17-23-9-7-8-10-24(23)27)25(30)16-13-21-11-14-22(15-12-21)18(2)3/h7-12,14-15,18-20H,6,13,16-17H2,1-5H3,(H,28,31)/t19-,20-/m0/s1
• InChIKey: NPDNSOXGWCSSIU-PMACEKPBSA-N
• XLogP: 5.73
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.03
LogP ≤ 5	5.73
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-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide (CID 100556959) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc(C(C)C)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide?

The InChIKey is NPDNSOXGWCSSIU-PMACEKPBSA-N. The full InChI is InChI=1S/C26H35ClN2O2/c1-6-19(4)28-26(31)20(5)29(17-23-9-7-8-10-24(23)27)25(30)16-13-21-11-14-22(15-12-21)18(2)3/h7-12,14-15,18-20H,6,13,16-17H2,1-5H3,(H,28,31)/t19-,20-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide has a molecular weight of 443.03 g/mol, XLogP of 5.73, 10 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-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide is sourced from PubChem (CID 100556959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).