methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate

C46H54N8O6 — CID 78078591

About methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate (PubChem CID 78078591) has the molecular formula C46H54N8O6 and a molecular weight of 814.99 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate
• PubChem CID: 78078591
• Molecular Formula: C46H54N8O6
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.42
• IUPAC Name: methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate
• SMILES: C=C1CC(C(NC(=O)OC)C(=O)N2C(C)CCC2c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCC(C)N6C(=O)C(NC(=O)OC)C6CC(=C)C6)[nH]5)cc4)cc3)[nH]2)C1
• InChI: InChI=1S/C46H54N8O6/c1-25-19-33(20-25)39(51-45(57)59-5)43(55)53-27(3)7-17-37(53)41-47-23-35(49-41)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-24-48-42(50-36)38-18-8-28(4)54(38)44(56)40(52-46(58)60-6)34-21-26(2)22-34/h9-16,23-24,27-28,33-34,37-40H,1-2,7-8,17-22H2,3-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)
• InChIKey: JKNLGERKFDVGBP-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	7.62
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-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate (CID 78078591) is methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate is C=C1CC(C(NC(=O)OC)C(=O)N2C(C)CCC2c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCC(C)N6C(=O)C(NC(=O)OC)C6CC(=C)C6)[nH]5)cc4)cc3)[nH]2)C1.

What is the InChIKey of methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate?

The InChIKey is JKNLGERKFDVGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N8O6/c1-25-19-33(20-25)39(51-45(57)59-5)43(55)53-27(3)7-17-37(53)41-47-23-35(49-41)31-13-9-29(10-14-31)30-11-15-32(16-12-30)36-24-48-42(50-36)38-18-8-28(4)54(38)44(56)40(52-46(58)60-6)34-21-26(2)22-34/h9-16,23-24,27-28,33-34,37-40H,1-2,7-8,17-22H2,3-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58).

What are the key properties of methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate has a molecular weight of 814.99 g/mol, XLogP of 7.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-(3-methylidenecyclobutyl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(3-methylidenecyclobutyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 78078591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).