(2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

C29H31Cl2N3O3 — CID 98391592

About (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

(2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide (PubChem CID 98391592) has the molecular formula C29H31Cl2N3O3 and a molecular weight of 540.49 g/mol. Its IUPAC name is (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
• PubChem CID: 98391592
• Molecular Formula: C29H31Cl2N3O3
• Molecular Weight: 540.49 g/mol
• Exact Mass: 539.17
• IUPAC Name: (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
• SMILES: CCC[C@@H](C(=O)NCCc1ccc(OC)c(OC)c1)n1c(Cc2ccc(Cl)cc2Cl)nc2ccccc21
• InChI: InChI=1S/C29H31Cl2N3O3/c1-4-7-25(29(35)32-15-14-19-10-13-26(36-2)27(16-19)37-3)34-24-9-6-5-8-23(24)33-28(34)17-20-11-12-21(30)18-22(20)31/h5-6,8-13,16,18,25H,4,7,14-15,17H2,1-3H3,(H,32,35)/t25-/m0/s1
• InChIKey: JOKXBBUZRIDBGY-VWLOTQADSA-N
• XLogP: 6.65
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide?

The IUPAC name of (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide (CID 98391592) is (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide.

What is the SMILES notation for (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide?

The canonical SMILES for (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide is CCC[C@@H](C(=O)NCCc1ccc(OC)c(OC)c1)n1c(Cc2ccc(Cl)cc2Cl)nc2ccccc21.

What is the InChIKey of (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide?

The InChIKey is JOKXBBUZRIDBGY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3/c1-4-7-25(29(35)32-15-14-19-10-13-26(36-2)27(16-19)37-3)34-24-9-6-5-8-23(24)33-28(34)17-20-11-12-21(30)18-22(20)31/h5-6,8-13,16,18,25H,4,7,14-15,17H2,1-3H3,(H,32,35)/t25-/m0/s1.

What are the key properties of (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide?

(2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide has a molecular weight of 540.49 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide is sourced from PubChem (CID 98391592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).