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

C36H48N8O6 — CID 123258233

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

methyl N-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 123258233) has the molecular formula C36H48N8O6 and a molecular weight of 688.83 g/mol. Its IUPAC name is methyl N-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 123258233
• Molecular Formula: C36H48N8O6
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.37
• IUPAC Name: methyl N-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3cnc(C4CCCN4C(O)C(NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C36H48N8O6/c1-21(2)29(41-35(47)49-5)33(45)43-17-7-9-27(43)31-37-19-25(39-31)16-13-23-11-14-24(15-12-23)26-20-38-32(40-26)28-10-8-18-44(28)34(46)30(22(3)4)42-36(48)50-6/h11-12,14-15,19-22,27-30,33,45H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)(H,41,47)(H,42,48)
• InChIKey: TVAPAJKAFDRPQK-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
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-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 123258233) is methyl N-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-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-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3cnc(C4CCCN4C(O)C(NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.

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

The InChIKey is TVAPAJKAFDRPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O6/c1-21(2)29(41-35(47)49-5)33(45)43-17-7-9-27(43)31-37-19-25(39-31)16-13-23-11-14-24(15-12-23)26-20-38-32(40-26)28-10-8-18-44(28)34(46)30(22(3)4)42-36(48)50-6/h11-12,14-15,19-22,27-30,33,45H,7-10,17-18H2,1-6H3,(H,37,39)(H,38,40)(H,41,47)(H,42,48).

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

methyl N-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 688.83 g/mol, XLogP of 4.08, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-hydroxy-1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123258233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).