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

C23H28Cl2N2O2 — CID 100702370

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

(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100702370) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100702370
• Molecular Formula: C23H28Cl2N2O2
• Molecular Weight: 435.40 g/mol
• Exact Mass: 434.15
• IUPAC Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C23H28Cl2N2O2/c1-15(2)26-23(29)17(4)27(14-19-9-11-20(24)21(25)13-19)22(28)12-10-18-7-5-16(3)6-8-18/h5-9,11,13,15,17H,10,12,14H2,1-4H3,(H,26,29)/t17-/m0/s1
• InChIKey: KKBAVLGUABGYIW-KRWDZBQOSA-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)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide (CID 100702370) is (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1.

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

The InChIKey is KKBAVLGUABGYIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c1-15(2)26-23(29)17(4)27(14-19-9-11-20(24)21(25)13-19)22(28)12-10-18-7-5-16(3)6-8-18/h5-9,11,13,15,17H,10,12,14H2,1-4H3,(H,26,29)/t17-/m0/s1.

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

(2S)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide 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)-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100702370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).