3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid

C36H38N6O4 — CID 166493404

About 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid

3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid (PubChem CID 166493404) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid
• PubChem CID: 166493404
• Molecular Formula: C36H38N6O4
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.30
• IUPAC Name: 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(CCC(=O)O)c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H38N6O4/c1-40-33-27(15-25(17-30(33)46-2)36(45)42-19-24-10-12-28(42)32(24)37)39-35(40)29-16-23-9-11-26(38-34(23)41(29)18-21-6-7-21)22-5-3-4-20(14-22)8-13-31(43)44/h3-5,9,11,14-17,21,24,28,32H,6-8,10,12-13,18-19,37H2,1-2H3,(H,43,44)/t24?,28?,32-/m1/s1
• InChIKey: YFIJOUWJDKVXBZ-PWJCZFGMSA-N
• XLogP: 5.25
• TPSA: 128.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid (CID 166493404) is 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cccc(CCC(=O)O)c5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid?

The InChIKey is YFIJOUWJDKVXBZ-PWJCZFGMSA-N. The full InChI is InChI=1S/C36H38N6O4/c1-40-33-27(15-25(17-30(33)46-2)36(45)42-19-24-10-12-28(42)32(24)37)39-35(40)29-16-23-9-11-26(38-34(23)41(29)18-21-6-7-21)22-5-3-4-20(14-22)8-13-31(43)44/h3-5,9,11,14-17,21,24,28,32H,6-8,10,12-13,18-19,37H2,1-2H3,(H,43,44)/t24?,28?,32-/m1/s1.

What are the key properties of 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid?

3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid has a molecular weight of 618.74 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]propanoic acid is sourced from PubChem (CID 166493404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).