2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid

C29H38N4O6S — CID 69314457

About 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid

2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 69314457) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid
• PubChem CID: 69314457
• Molecular Formula: C29H38N4O6S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid
• SMILES: CCCCOC(=O)N(CCCSc1nc2cc([N+](=O)[O-])ccc2n1C(C(=O)O)C(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C29H38N4O6S/c1-5-6-18-39-28(36)31(17-15-21-11-8-7-9-12-21)16-10-19-40-27-30-23-20-22(33(37)38)13-14-24(23)32(27)25(26(34)35)29(2,3)4/h7-9,11-14,20,25H,5-6,10,15-19H2,1-4H3,(H,34,35)
• InChIKey: KTKITVPNPDPWAU-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 127.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid (CID 69314457) is 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid is CCCCOC(=O)N(CCCSc1nc2cc([N+](=O)[O-])ccc2n1C(C(=O)O)C(C)(C)C)CCc1ccccc1.

What is the InChIKey of 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid?

The InChIKey is KTKITVPNPDPWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-5-6-18-39-28(36)31(17-15-21-11-8-7-9-12-21)16-10-19-40-27-30-23-20-22(33(37)38)13-14-24(23)32(27)25(26(34)35)29(2,3)4/h7-9,11-14,20,25H,5-6,10,15-19H2,1-4H3,(H,34,35).

What are the key properties of 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid?

2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 570.71 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[butoxycarbonyl(2-phenylethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69314457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).