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

C47H58N8O7 — CID 158573126

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

methane;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158573126) has the molecular formula C47H58N8O7 and a molecular weight of 847.03 g/mol. Its IUPAC name is methane;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methane;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158573126
• Molecular Formula: C47H58N8O7
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.44
• IUPAC Name: methane;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(c4)CCc4[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc4-5)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C46H54N8O7.CH4/c1-23(2)36(51-45(57)60-5)43(55)53-19-7-8-35(53)41-47-33-17-12-27-20-25(10-15-31(27)38(33)49-41)26-11-16-32-28(21-26)13-18-34-39(32)50-42(48-34)40-29-9-14-30(22-29)54(40)44(56)37(24(3)59-4)52-46(58)61-6;/h10-12,15-17,20-21,23-24,29-30,35-37,40H,7-9,13-14,18-19,22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);1H4/t24-,29+,30-,35+,36+,37+,40+;/m1./s1
• InChIKey: HSIDHGUBZHYPSE-TZCBEVRDSA-N
• XLogP: 7.36
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methane;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158573126) is methane;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methane;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(c4)CCc4[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc4-5)ccc32)[nH]1)C(C)C.

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

The InChIKey is HSIDHGUBZHYPSE-TZCBEVRDSA-N. The full InChI is InChI=1S/C46H54N8O7.CH4/c1-23(2)36(51-45(57)60-5)43(55)53-19-7-8-35(53)41-47-33-17-12-27-20-25(10-15-31(27)38(33)49-41)26-11-16-32-28(21-26)13-18-34-39(32)50-42(48-34)40-29-9-14-30(22-29)54(40)44(56)37(24(3)59-4)52-46(58)61-6;/h10-12,15-17,20-21,23-24,29-30,35-37,40H,7-9,13-14,18-19,22H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58);1H4/t24-,29+,30-,35+,36+,37+,40+;/m1./s1.

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

methane;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 847.03 g/mol, XLogP of 7.36, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl N-[(2S)-1-[(2S)-2-[7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158573126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).