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

C42H52N8O6 — CID 46216424

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46216424) has the molecular formula C42H52N8O6 and a molecular weight of 764.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 46216424
• Molecular Formula: C42H52N8O6
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C/C=C1/C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=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/C42H52N8O6/c1-8-26-20-34(50(23-26)40(52)36(25(4)5)48-42(54)56-7)38-44-22-32(46-38)30-17-13-28(14-18-30)27-11-15-29(16-12-27)31-21-43-37(45-31)33-10-9-19-49(33)39(51)35(24(2)3)47-41(53)55-6/h8,11-18,21-22,24-25,33-36H,9-10,19-20,23H2,1-7H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/b26-8-/t33-,34-,35-,36-/m0/s1
• InChIKey: CMQPBUOFXIENGR-JICPRKFKSA-N
• XLogP: 6.78
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46216424) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C/C=C1/C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=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-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CMQPBUOFXIENGR-JICPRKFKSA-N. The full InChI is InChI=1S/C42H52N8O6/c1-8-26-20-34(50(23-26)40(52)36(25(4)5)48-42(54)56-7)38-44-22-32(46-38)30-17-13-28(14-18-30)27-11-15-29(16-12-27)31-21-43-37(45-31)33-10-9-19-49(33)39(51)35(24(2)3)47-41(53)55-6/h8,11-18,21-22,24-25,33-36H,9-10,19-20,23H2,1-7H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/b26-8-/t33-,34-,35-,36-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]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 6.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,4Z)-4-ethylidene-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46216424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).