methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C51H52N8O7 — CID 123269681

About methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123269681) has the molecular formula C51H52N8O7 and a molecular weight of 889.03 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123269681
• Molecular Formula: C51H52N8O7
• Molecular Weight: 889.03 g/mol
• Exact Mass: 888.40
• IUPAC Name: methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4c(ccc5[nH]c(C6C7CCC(C7)N6C(=O)C(NC(=O)OC)C6CCOCC6)nc54)c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C51H52N8O7/c1-64-50(62)56-42(33-7-4-3-5-8-33)48(60)58-24-6-9-41(58)46-52-29-40(54-46)32-15-12-30(13-16-32)10-11-31-14-20-38-35(27-31)18-21-39-44(38)55-47(53-39)45-36-17-19-37(28-36)59(45)49(61)43(57-51(63)65-2)34-22-25-66-26-23-34/h3-5,7-8,12-16,18,20-21,27,29,34,36-37,41-43,45H,6,9,17,19,22-26,28H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)
• InChIKey: FZDBYDUVCNSPQR-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.03
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123269681) is methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc4c(ccc5[nH]c(C6C7CCC(C7)N6C(=O)C(NC(=O)OC)C6CCOCC6)nc54)c3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is FZDBYDUVCNSPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N8O7/c1-64-50(62)56-42(33-7-4-3-5-8-33)48(60)58-24-6-9-41(58)46-52-29-40(54-46)32-15-12-30(13-16-32)10-11-31-14-20-38-35(27-31)18-21-39-44(38)55-47(53-39)45-36-17-19-37(28-36)59(45)49(61)43(57-51(63)65-2)34-22-25-66-26-23-34/h3-5,7-8,12-16,18,20-21,27,29,34,36-37,41-43,45H,6,9,17,19,22-26,28H2,1-2H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63).

What are the key properties of methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 889.03 g/mol, XLogP of 7.47, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[2-[2-[2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123269681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).