methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H51FN8O6 — CID 146518998

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146518998) has the molecular formula C45H51FN8O6 and a molecular weight of 818.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146518998
• Molecular Formula: C45H51FN8O6
• Molecular Weight: 818.95 g/mol
• Exact Mass: 818.39
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2F)[nH]1)C(C)C
• InChI: InChI=1S/C45H51FN8O6/c1-21(2)36(51-44(57)59-5)42(55)53-28-11-7-26(16-28)39(53)41-47-20-33(49-41)30-13-9-24(17-31(30)46)23-8-12-29-25(15-23)10-14-32-38(29)50-40(48-32)35-19-27-18-34(27)54(35)43(56)37(22(3)4)52-45(58)60-6/h8-10,12-15,17,20-22,26-28,34-37,39H,7,11,16,18-19H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t26-,27+,28+,34+,35-,36?,37-,39-/m0/s1
• InChIKey: HMBLYZQTEGXPSC-MDJCUCHZSA-N
• XLogP: 7.39
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.95
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146518998) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2F)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HMBLYZQTEGXPSC-MDJCUCHZSA-N. The full InChI is InChI=1S/C45H51FN8O6/c1-21(2)36(51-44(57)59-5)42(55)53-28-11-7-26(16-28)39(53)41-47-20-33(49-41)30-13-9-24(17-31(30)46)23-8-12-29-25(15-23)10-14-32-38(29)50-40(48-32)35-19-27-18-34(27)54(35)43(56)37(22(3)4)52-45(58)60-6/h8-10,12-15,17,20-22,26-28,34-37,39H,7,11,16,18-19H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t26-,27+,28+,34+,35-,36?,37-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 818.95 g/mol, XLogP of 7.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[7-[3-fluoro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146518998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).