benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C45H44FN7O5 — CID 70986147

About benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 70986147) has the molecular formula C45H44FN7O5 and a molecular weight of 781.89 g/mol. Its IUPAC name is benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 70986147
• Molecular Formula: C45H44FN7O5
• Molecular Weight: 781.89 g/mol
• Exact Mass: 781.34
• IUPAC Name: benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)OCc6ccccc6)nc54)c3)cc2F)[nH]1)C(C)C
• InChI: InChI=1S/C45H44FN7O5/c1-23(2)39(51-44(55)57-3)43(54)52-35-17-28(35)19-37(52)41-47-21-34(49-41)31-13-10-26(16-32(31)46)25-9-12-30-27(15-25)11-14-33-40(30)50-42(48-33)38-20-29-18-36(29)53(38)45(56)58-22-24-7-5-4-6-8-24/h4-16,21,23,28-29,35-39H,17-20,22H2,1-3H3,(H,47,49)(H,48,50)(H,51,55)/t28?,29-,35-,36-,37+,38+,39+/m1/s1
• InChIKey: PKGOIFCPVLAOSJ-ZJNLCXACSA-N
• XLogP: 8.43
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.89
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 70986147) is benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC2C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)OCc6ccccc6)nc54)c3)cc2F)[nH]1)C(C)C.

What is the InChIKey of benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is PKGOIFCPVLAOSJ-ZJNLCXACSA-N. The full InChI is InChI=1S/C45H44FN7O5/c1-23(2)39(51-44(55)57-3)43(54)52-35-17-28(35)19-37(52)41-47-21-34(49-41)31-13-10-26(16-32(31)46)25-9-12-30-27(15-25)11-14-33-40(30)50-42(48-33)38-20-29-18-36(29)53(38)45(56)58-22-24-7-5-4-6-8-24/h4-16,21,23,28-29,35-39H,17-20,22H2,1-3H3,(H,47,49)(H,48,50)(H,51,55)/t28?,29-,35-,36-,37+,38+,39+/m1/s1.

What are the key properties of benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 781.89 g/mol, XLogP of 8.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 70986147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).