(2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide

C25H32Cl2N2O2 — CID 100710308

About (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100710308) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100710308
• Molecular Formula: C25H32Cl2N2O2
• Molecular Weight: 463.45 g/mol
• Exact Mass: 462.18
• IUPAC Name: (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H32Cl2N2O2/c1-16(2)20-12-9-19(10-13-20)11-14-24(30)29(18(5)25(31)28-17(3)4)15-21-22(26)7-6-8-23(21)27/h6-10,12-13,16-18H,11,14-15H2,1-5H3,(H,28,31)/t18-/m0/s1
• InChIKey: WGTQZVSQLNYISW-SFHVURJKSA-N
• XLogP: 5.99
• 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	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide (CID 100710308) is (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)C)cc1.

What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is WGTQZVSQLNYISW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2/c1-16(2)20-12-9-19(10-13-20)11-14-24(30)29(18(5)25(31)28-17(3)4)15-21-22(26)7-6-8-23(21)27/h6-10,12-13,16-18H,11,14-15H2,1-5H3,(H,28,31)/t18-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 463.45 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100710308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).