methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

C41H51N9O6 — CID 90896964

About methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 90896964) has the molecular formula C41H51N9O6 and a molecular weight of 765.92 g/mol. Its IUPAC name is methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 90896964
• Molecular Formula: C41H51N9O6
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.40
• IUPAC Name: methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)cn3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H51N9O6/c1-24(2)34(47-40(53)55-5)38(51)49-19-7-9-32(49)36-43-22-30(45-36)27-14-11-26(12-15-27)13-17-29-18-16-28(21-42-29)31-23-44-37(46-31)33-10-8-20-50(33)39(52)35(25(3)4)48-41(54)56-6/h11-12,14-16,18,21-25,32-35,39,52H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)
• InChIKey: WTSBWYMQHJILER-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 190.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 90896964) is methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(O)C(NC(=O)OC)C(C)C)[nH]4)cn3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is WTSBWYMQHJILER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N9O6/c1-24(2)34(47-40(53)55-5)38(51)49-19-7-9-32(49)36-43-22-30(45-36)27-14-11-26(12-15-27)13-17-29-18-16-28(21-42-29)31-23-44-37(46-31)33-10-8-20-50(33)39(52)35(25(3)4)48-41(54)56-6/h11-12,14-16,18,21-25,32-35,39,52H,7-10,19-20H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54).

What are the key properties of methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 765.92 g/mol, XLogP of 5.14, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-hydroxy-1-[2-[5-[6-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 90896964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).