methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H56N8O7 — CID 158184311

About methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158184311) has the molecular formula C45H56N8O7 and a molecular weight of 820.99 g/mol. Its IUPAC name is methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158184311
• Molecular Formula: C45H56N8O7
• Molecular Weight: 820.99 g/mol
• Exact Mass: 820.43
• IUPAC Name: methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)C(NC(=O)OC)[C@@H](C)OC)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H52N8O7.CH4/c1-23(2)35(49-43(55)58-5)41(53)51-19-7-8-34(51)39-45-22-33(47-39)26-11-9-25(10-12-26)27-14-17-31-28(20-27)15-18-32-37(31)48-40(46-32)38-29-13-16-30(21-29)52(38)42(54)36(24(3)57-4)50-44(56)59-6;/h9-12,14-15,17-18,20,22-24,29-30,34-36,38H,7-8,13,16,19,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1H4/t24-,29+,30-,34+,35?,36?,38+;/m1./s1
• InChIKey: FYYRJJZTOMCPKZ-NYDXIDPNSA-N
• XLogP: 7.26
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.99
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158184311) is methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C.COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)C(NC(=O)OC)[C@@H](C)OC)nc54)c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FYYRJJZTOMCPKZ-NYDXIDPNSA-N. The full InChI is InChI=1S/C44H52N8O7.CH4/c1-23(2)35(49-43(55)58-5)41(53)51-19-7-8-34(51)39-45-22-33(47-39)26-11-9-25(10-12-26)27-14-17-31-28(20-27)15-18-32-37(31)48-40(46-32)38-29-13-16-30(21-29)52(38)42(54)36(24(3)57-4)50-44(56)59-6;/h9-12,14-15,17-18,20,22-24,29-30,34-36,38H,7-8,13,16,19,21H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1H4/t24-,29+,30-,34+,35?,36?,38+;/m1./s1.

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

methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 820.99 g/mol, XLogP of 7.26, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl N-[1-[(2S)-2-[5-[4-[2-[(1R,3S,4S)-2-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158184311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).