methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H55N9O6 — CID 91438289

About methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91438289) has the molecular formula C44H55N9O6 and a molecular weight of 805.98 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-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-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91438289
• Molecular Formula: C44H55N9O6
• Molecular Weight: 805.98 g/mol
• Exact Mass: 805.43
• IUPAC Name: methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCNCC1c1nc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)n4C)cc3)cc2)cn1C)C(C)C
• InChI: InChI=1S/C44H55N9O6/c1-27(2)37(48-43(56)58-7)41(54)52-22-9-10-34(52)39-46-25-35(51(39)6)32-19-15-30(16-20-32)12-11-29-13-17-31(18-14-29)33-26-50(5)40(47-33)36-24-45-21-23-53(36)42(55)38(28(3)4)49-44(57)59-8/h13-20,25-28,34,36-38,45H,9-10,21-24H2,1-8H3,(H,48,56)(H,49,57)
• InChIKey: WHDYEWAWNZQWOW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 164.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.98
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-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-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91438289) is methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-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-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-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-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCNCC1c1nc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)n4C)cc3)cc2)cn1C)C(C)C.

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

The InChIKey is WHDYEWAWNZQWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N9O6/c1-27(2)37(48-43(56)58-7)41(54)52-22-9-10-34(52)39-46-25-35(51(39)6)32-19-15-30(16-20-32)12-11-29-13-17-31(18-14-29)33-26-50(5)40(47-33)36-24-45-21-23-53(36)42(55)38(28(3)4)49-44(57)59-8/h13-20,25-28,34,36-38,45H,9-10,21-24H2,1-8H3,(H,48,56)(H,49,57).

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

methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 805.98 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91438289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).