methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C46H56N8O7 — CID 145150332

About methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 145150332) has the molecular formula C46H56N8O7 and a molecular weight of 833.00 g/mol. Its IUPAC name is methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 145150332
• Molecular Formula: C46H56N8O7
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.43
• IUPAC Name: methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC[C@H](NC(=O)OC)C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c5c4CCC5)ccc32)[nH]1
• InChI: InChI=1S/C46H56N8O7/c1-24(2)39(52-46(58)61-7)44(56)54-26(4)11-19-37(54)41-47-22-35(49-41)33-17-16-29(31-9-8-10-32(31)33)27-13-15-30-28(21-27)14-18-34-40(30)51-42(48-34)38-20-12-25(3)53(38)43(55)36(23-59-5)50-45(57)60-6/h13-18,21-22,24-26,36-39H,8-12,19-20,23H2,1-7H3,(H,47,49)(H,48,51)(H,50,57)(H,52,58)/t25-,26-,36-,37-,38-,39-/m0/s1
• InChIKey: ULYVONRCJHQWGQ-PYWCQSODSA-N
• XLogP: 7.12
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 145150332) is methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC[C@H](NC(=O)OC)C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c5c4CCC5)ccc32)[nH]1.

What is the InChIKey of methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is ULYVONRCJHQWGQ-PYWCQSODSA-N. The full InChI is InChI=1S/C46H56N8O7/c1-24(2)39(52-46(58)61-7)44(56)54-26(4)11-19-37(54)41-47-22-35(49-41)33-17-16-29(31-9-8-10-32(31)33)27-13-15-30-28(21-27)14-18-34-40(30)51-42(48-34)38-20-12-25(3)53(38)43(55)36(23-59-5)50-45(57)60-6/h13-18,21-22,24-26,36-39H,8-12,19-20,23H2,1-7H3,(H,47,49)(H,48,51)(H,50,57)(H,52,58)/t25-,26-,36-,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 833.00 g/mol, XLogP of 7.12, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 145150332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).