methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52N8O6 — CID 143849216

About methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 143849216) has the molecular formula C43H52N8O6 and a molecular weight of 776.94 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143849216
• Molecular Formula: C43H52N8O6
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.40
• IUPAC Name: methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)nc3-4)cc2)[nH]1
• InChI: InChI=1S/C43H52N8O6/c1-23(2)34(48-42(54)56-6)40(52)50-19-8-9-33(50)38-45-31-17-15-29-21-28(14-16-30(29)36(31)47-38)26-10-12-27(13-11-26)32-22-44-39(46-32)37-25(5)18-20-51(37)41(53)35(24(3)4)49-43(55)57-7/h10-14,16,21-24,33-35,37H,5,8-9,15,17-20H2,1-4,6-7H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t33-,34?,35-,37-/m0/s1
• InChIKey: JIYKCUSFALPYDR-SYPKDTLDSA-N
• XLogP: 6.49
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 143849216) is methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)nc3-4)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JIYKCUSFALPYDR-SYPKDTLDSA-N. The full InChI is InChI=1S/C43H52N8O6/c1-23(2)34(48-42(54)56-6)40(52)50-19-8-9-33(50)38-45-31-17-15-29-21-28(14-16-30(29)36(31)47-38)26-10-12-27(13-11-26)32-22-44-39(46-32)37-25(5)18-20-51(37)41(53)35(24(3)4)49-43(55)57-7/h10-14,16,21-24,33-35,37H,5,8-9,15,17-20H2,1-4,6-7H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t33-,34?,35-,37-/m0/s1.

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

methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 776.94 g/mol, XLogP of 6.49, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143849216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).