methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H55N7O5 — CID 122450794

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122450794) has the molecular formula C45H55N7O5 and a molecular weight of 773.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122450794
• Molecular Formula: C45H55N7O5
• Molecular Weight: 773.98 g/mol
• Exact Mass: 773.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@]7(CCCOC7)CN6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C45H55N7O5/c1-26(2)28(5)42(53)52-24-45(18-8-20-57-25-45)22-37(52)40-46-23-35(48-40)30-12-10-29(11-13-30)31-14-16-33-32(21-31)15-17-34-39(33)49-41(47-34)36-9-7-19-51(36)43(54)38(27(3)4)50-44(55)56-6/h10-17,21,23,26-28,36-38H,7-9,18-20,22,24-25H2,1-6H3,(H,46,48)(H,47,49)(H,50,55)/t28-,36-,37-,38-,45-/m0/s1
• InChIKey: VETKHOKHVWTVNH-JUJCCCRASA-N
• XLogP: 8.18
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.98
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122450794) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@]7(CCCOC7)CN6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.

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

The InChIKey is VETKHOKHVWTVNH-JUJCCCRASA-N. The full InChI is InChI=1S/C45H55N7O5/c1-26(2)28(5)42(53)52-24-45(18-8-20-57-25-45)22-37(52)40-46-23-35(48-40)30-12-10-29(11-13-30)31-14-16-33-32(21-31)15-17-34-39(33)49-41(47-34)36-9-7-19-51(36)43(54)38(27(3)4)50-44(55)56-6/h10-17,21,23,26-28,36-38H,7-9,18-20,22,24-25H2,1-6H3,(H,46,48)(H,47,49)(H,50,55)/t28-,36-,37-,38-,45-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 773.98 g/mol, XLogP of 8.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122450794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).