methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H56N8O7 — CID 139468277

About methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139468277) has the molecular formula C47H56N8O7 and a molecular weight of 845.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139468277
• Molecular Formula: C47H56N8O7
• Molecular Weight: 845.01 g/mol
• Exact Mass: 844.43
• IUPAC Name: methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@]2(CCCOC2)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C47H56N8O7/c1-25(2)38(52-45(58)60-5)43(56)54-23-47(16-7-17-62-24-47)21-37(54)42-49-33-15-13-30-18-29(12-14-32(30)40(33)51-42)27-8-10-28(11-9-27)34-22-48-41(50-34)36-20-31-19-35(31)55(36)44(57)39(26(3)4)53-46(59)61-6/h8-15,18,22,25-26,31,35-39H,7,16-17,19-21,23-24H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t31-,35-,36-,37-,38-,39-,47-/m0/s1
• InChIKey: LSCGWDFKJIRKID-BUIOVLCKSA-N
• XLogP: 7.27
• 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	845.01
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139468277) is methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@]2(CCCOC2)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LSCGWDFKJIRKID-BUIOVLCKSA-N. The full InChI is InChI=1S/C47H56N8O7/c1-25(2)38(52-45(58)60-5)43(56)54-23-47(16-7-17-62-24-47)21-37(54)42-49-33-15-13-30-18-29(12-14-32(30)40(33)51-42)27-8-10-28(11-9-27)34-22-48-41(50-34)36-20-31-19-35(31)55(36)44(57)39(26(3)4)53-46(59)61-6/h8-15,18,22,25-26,31,35-39H,7,16-17,19-21,23-24H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t31-,35-,36-,37-,38-,39-,47-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 845.01 g/mol, XLogP of 7.27, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(1S,3S,5S)-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]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139468277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).