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

C44H50N8O6 — CID 46946745

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

methyl N-[(2R)-1-[(2R)-2-[5-[4-[2-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46946745) has the molecular formula C44H50N8O6 and a molecular weight of 786.93 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2R)-2-[5-[4-[2-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2R)-2-[5-[4-[2-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 46946745
• Molecular Formula: C44H50N8O6
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.39
• IUPAC Name: methyl N-[(2R)-1-[(2R)-2-[5-[4-[2-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1C[C@H](c2ncc(-c3ccc(C#Cc4ccc(-c5cnc([C@H]6C(=C)CCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)N(C(=O)[C@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C44H50N8O6/c1-25(2)36(49-43(55)57-7)41(53)51-20-19-28(6)38(51)40-46-23-34(48-40)32-17-13-30(14-18-32)10-9-29-11-15-31(16-12-29)33-22-45-39(47-33)35-21-27(5)24-52(35)42(54)37(26(3)4)50-44(56)58-8/h11-18,22-23,25-26,35-38H,5-6,19-21,24H2,1-4,7-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37-,38-/m1/s1
• InChIKey: LGSDHFFHNDLYQG-SIMZDOAPSA-N
• XLogP: 6.29
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2R)-1-[(2R)-2-[5-[4-[2-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46946745) is methyl N-[(2R)-1-[(2R)-2-[5-[4-[2-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2R)-1-[(2R)-2-[5-[4-[2-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1C[C@H](c2ncc(-c3ccc(C#Cc4ccc(-c5cnc([C@H]6C(=C)CCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)N(C(=O)[C@H](NC(=O)OC)C(C)C)C1.

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

The InChIKey is LGSDHFFHNDLYQG-SIMZDOAPSA-N. The full InChI is InChI=1S/C44H50N8O6/c1-25(2)36(49-43(55)57-7)41(53)51-20-19-28(6)38(51)40-46-23-34(48-40)32-17-13-30(14-18-32)10-9-29-11-15-31(16-12-29)33-22-45-39(47-33)35-21-27(5)24-52(35)42(54)37(26(3)4)50-44(56)58-8/h11-18,22-23,25-26,35-38H,5-6,19-21,24H2,1-4,7-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37-,38-/m1/s1.

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

methyl N-[(2R)-1-[(2R)-2-[5-[4-[2-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 786.93 g/mol, XLogP of 6.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2R)-2-[5-[4-[2-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46946745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).