2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

C38H41N7O5 — CID 134261099

About 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid

2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 134261099) has the molecular formula C38H41N7O5 and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 134261099
• Molecular Formula: C38H41N7O5
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.32
• IUPAC Name: 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: COC(=O)NC(C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)O)[nH]5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C38H41N7O5/c1-20(2)31(43-37(47)50-3)36(46)45-26-13-10-25(18-26)33(45)35-40-28-15-12-24-17-23(11-14-27(24)32(28)42-35)21-6-8-22(9-7-21)29-19-39-34(41-29)30-5-4-16-44(30)38(48)49/h6-9,11-12,14-15,17,19-20,25-26,30-31,33H,4-5,10,13,16,18H2,1-3H3,(H,39,41)(H,40,42)(H,43,47)(H,48,49)/t25-,26+,30?,31?,33-/m0/s1
• InChIKey: AKDBHUREFCUFSV-AXIONVLHSA-N
• XLogP: 7.02
• TPSA: 156.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 134261099) is 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is COC(=O)NC(C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)O)[nH]5)cc4)ccc32)[nH]1)C(C)C.

What is the InChIKey of 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is AKDBHUREFCUFSV-AXIONVLHSA-N. The full InChI is InChI=1S/C38H41N7O5/c1-20(2)31(43-37(47)50-3)36(46)45-26-13-10-25(18-26)33(45)35-40-28-15-12-24-17-23(11-14-27(24)32(28)42-35)21-6-8-22(9-7-21)29-19-39-34(41-29)30-5-4-16-44(30)38(48)49/h6-9,11-12,14-15,17,19-20,25-26,30-31,33H,4-5,10,13,16,18H2,1-3H3,(H,39,41)(H,40,42)(H,43,47)(H,48,49)/t25-,26+,30?,31?,33-/m0/s1.

What are the key properties of 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?

2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 675.79 g/mol, XLogP of 7.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134261099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).