3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid

C39H40N6O5 — CID 166017283

About 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid

3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid (PubChem CID 166017283) has the molecular formula C39H40N6O5 and a molecular weight of 672.79 g/mol. Its IUPAC name is 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid
• PubChem CID: 166017283
• Molecular Formula: C39H40N6O5
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.31
• IUPAC Name: 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CC3CN(C(=O)c4cccc(C(=O)O)c4)C3)c12
• InChI: InChI=1S/C39H40N6O5/c1-50-33-16-28(38(47)44-21-27-11-12-31(44)34(27)40)14-29-35(33)45(20-23-17-42(18-23)37(46)25-6-4-7-26(13-25)39(48)49)36(41-29)32-15-24-5-2-3-8-30(24)43(32)19-22-9-10-22/h2-8,13-16,22-23,27,31,34H,9-12,17-21,40H2,1H3,(H,48,49)/t27?,31?,34-/m1/s1
• InChIKey: WQELEMAFEVMENF-SFZNARCISA-N
• XLogP: 5.11
• TPSA: 135.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid?

The IUPAC name of 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid (CID 166017283) is 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid.

What is the SMILES notation for 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid?

The canonical SMILES for 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(CC3CN(C(=O)c4cccc(C(=O)O)c4)C3)c12.

What is the InChIKey of 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid?

The InChIKey is WQELEMAFEVMENF-SFZNARCISA-N. The full InChI is InChI=1S/C39H40N6O5/c1-50-33-16-28(38(47)44-21-27-11-12-31(44)34(27)40)14-29-35(33)45(20-23-17-42(18-23)37(46)25-6-4-7-26(13-25)39(48)49)36(41-29)32-15-24-5-2-3-8-30(24)43(32)19-22-9-10-22/h2-8,13-16,22-23,27,31,34H,9-12,17-21,40H2,1H3,(H,48,49)/t27?,31?,34-/m1/s1.

What are the key properties of 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid?

3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid has a molecular weight of 672.79 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-1-yl]methyl]azetidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 166017283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).