methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-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

C46H56N8O7 — CID 122459006

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-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-(methoxycarbonylamino)-3-methylbutanoyl]-6-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 122459006) has the molecular formula C46H56N8O7 and a molecular weight of 833.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-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-(methoxycarbonylamino)-3-methylbutanoyl]-6-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: 122459006
• Molecular Formula: C46H56N8O7
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-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)N1C[C@]2(CCCCO2)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H56N8O7/c1-26(2)37(51-44(57)59-5)42(55)53-20-9-10-35(53)41-48-33-18-16-31-22-30(15-17-32(31)39(33)50-41)28-11-13-29(14-12-28)34-24-47-40(49-34)36-23-46(19-7-8-21-61-46)25-54(36)43(56)38(27(3)4)52-45(58)60-6/h11-18,22,24,26-27,35-38H,7-10,19-21,23,25H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t35-,36-,37-,38-,46-/m0/s1
• InChIKey: POIHAYIOYHPXPF-SMAUFCIDSA-N
• XLogP: 7.41
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-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-(methoxycarbonylamino)-3-methylbutanoyl]-6-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 122459006) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-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-(methoxycarbonylamino)-3-methylbutanoyl]-6-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-(methoxycarbonylamino)-3-methylbutanoyl]-6-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)N1C[C@]2(CCCCO2)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=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-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-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 POIHAYIOYHPXPF-SMAUFCIDSA-N. The full InChI is InChI=1S/C46H56N8O7/c1-26(2)37(51-44(57)59-5)42(55)53-20-9-10-35(53)41-48-33-18-16-31-22-30(15-17-32(31)39(33)50-41)28-11-13-29(14-12-28)34-24-47-40(49-34)36-23-46(19-7-8-21-61-46)25-54(36)43(56)38(27(3)4)52-45(58)60-6/h11-18,22,24,26-27,35-38H,7-10,19-21,23,25H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t35-,36-,37-,38-,46-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-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-(methoxycarbonylamino)-3-methylbutanoyl]-6-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 833.00 g/mol, XLogP of 7.41, 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-[(2S)-2-[7-[4-[2-[(3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-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 122459006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).