methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H52N8O6 — CID 66790143

About methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66790143) has the molecular formula C42H52N8O6 and a molecular weight of 764.93 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66790143
• Molecular Formula: C42H52N8O6
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.40
• IUPAC Name: methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NCC(C)CC(=O)N1CCCC1c1ncc(-c2ccc(C=Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H52N8O6/c1-26(2)37(48-42(54)56-5)40(52)50-21-7-9-35(50)39-44-25-33(47-39)31-18-14-29(15-19-31)11-10-28-12-16-30(17-13-28)32-24-43-38(46-32)34-8-6-20-49(34)36(51)22-27(3)23-45-41(53)55-4/h10-19,24-27,34-35,37H,6-9,20-23H2,1-5H3,(H,43,46)(H,44,47)(H,45,53)(H,48,54)
• InChIKey: DAPWOXPHSGAXKQ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66790143) is methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NCC(C)CC(=O)N1CCCC1c1ncc(-c2ccc(C=Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DAPWOXPHSGAXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N8O6/c1-26(2)37(48-42(54)56-5)40(52)50-21-7-9-35(50)39-44-25-33(47-39)31-18-14-29(15-19-31)11-10-28-12-16-30(17-13-28)32-24-43-38(46-32)34-8-6-20-49(34)36(51)22-27(3)23-45-41(53)55-4/h10-19,24-27,34-35,37H,6-9,20-23H2,1-5H3,(H,43,46)(H,44,47)(H,45,53)(H,48,54).

What are the key properties of methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 764.93 g/mol, XLogP of 6.73, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66790143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).