methyl N-[(2S)-1-[(3S,5S)-3-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H62N8O7 — CID 139468258

About methyl N-[(2S)-1-[(3S,5S)-3-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139468258) has the molecular formula C50H62N8O7 and a molecular weight of 887.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S,5S)-3-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139468258
• Molecular Formula: C50H62N8O7
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.47
• IUPAC Name: methyl N-[(2S)-1-[(3S,5S)-3-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C50H62N8O7/c1-28(2)41(55-48(61)63-5)46(59)57-26-50(20-9-21-65-27-50)24-40(57)44-51-25-37(53-44)31-14-12-30(13-15-31)32-16-18-35-33(22-32)17-19-36-43(35)54-45(52-36)39-23-34-10-7-8-11-38(34)58(39)47(60)42(29(3)4)56-49(62)64-6/h12-19,22,25,28-29,34,38-42H,7-11,20-21,23-24,26-27H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t34-,38-,39-,40-,41-,42-,50-/m0/s1
• InChIKey: WUTQVVDGQZPRGU-MENHQGGMSA-N
• XLogP: 8.44
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.10
LogP ≤ 5	8.44
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-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139468258) is methyl N-[(2S)-1-[(3S,5S)-3-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S,5S)-3-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WUTQVVDGQZPRGU-MENHQGGMSA-N. The full InChI is InChI=1S/C50H62N8O7/c1-28(2)41(55-48(61)63-5)46(59)57-26-50(20-9-21-65-27-50)24-40(57)44-51-25-37(53-44)31-14-12-30(13-15-31)32-16-18-35-33(22-32)17-19-36-43(35)54-45(52-36)39-23-34-10-7-8-11-38(34)58(39)47(60)42(29(3)4)56-49(62)64-6/h12-19,22,25,28-29,34,38-42H,7-11,20-21,23-24,26-27H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t34-,38-,39-,40-,41-,42-,50-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S,5S)-3-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-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-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 887.10 g/mol, XLogP of 8.44, 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-[5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139468258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).