methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate

C42H48N8O6 — CID 77400680

About methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate

methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 77400680) has the molecular formula C42H48N8O6 and a molecular weight of 760.90 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
• PubChem CID: 77400680
• Molecular Formula: C42H48N8O6
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.37
• IUPAC Name: methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
• SMILES: C=CCC(NC(=O)OC)C(=O)N1CCCC1c1nc2ccc(C#Cc3ccc4c(c3)CCc3[nH]c(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)nc3-4)cc2[nH]1
• InChI: InChI=1S/C42H48N8O6/c1-6-9-31(46-41(53)55-4)39(51)49-20-7-10-33(49)37-43-29-18-15-26(23-32(29)45-37)13-12-25-14-17-28-27(22-25)16-19-30-36(28)47-38(44-30)34-11-8-21-50(34)40(52)35(24(2)3)48-42(54)56-5/h6,14-15,17-18,22-24,31,33-35H,1,7-11,16,19-21H2,2-5H3,(H,43,45)(H,44,47)(H,46,53)(H,48,54)
• InChIKey: LLTSRHDTGCXBRM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate (CID 77400680) is methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate is C=CCC(NC(=O)OC)C(=O)N1CCCC1c1nc2ccc(C#Cc3ccc4c(c3)CCc3[nH]c(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)nc3-4)cc2[nH]1.

What is the InChIKey of methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?

The InChIKey is LLTSRHDTGCXBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N8O6/c1-6-9-31(46-41(53)55-4)39(51)49-20-7-10-33(49)37-43-29-18-15-26(23-32(29)45-37)13-12-25-14-17-28-27(22-25)16-19-30-36(28)47-38(44-30)34-11-8-21-50(34)40(52)35(24(2)3)48-42(54)56-5/h6,14-15,17-18,22-24,31,33-35H,1,7-11,16,19-21H2,2-5H3,(H,43,45)(H,44,47)(H,46,53)(H,48,54).

What are the key properties of methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate?

methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 760.90 g/mol, XLogP of 5.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 77400680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).