methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H50N8O6 — CID 53240642

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53240642) has the molecular formula C41H50N8O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53240642
• Molecular Formula: C41H50N8O6
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(=C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H50N8O6/c1-9-10-30(46-38(50)34(23(2)3)47-40(52)54-7)36-42-20-31(44-36)28-15-11-26(12-16-28)27-13-17-29(18-14-27)32-21-43-37(45-32)33-19-25(6)22-49(33)39(51)35(24(4)5)48-41(53)55-8/h9,11-18,20-21,23-24,30,33-35H,1,6,10,19,22H2,2-5,7-8H3,(H,42,44)(H,43,45)(H,46,50)(H,47,52)(H,48,53)/t30-,33-,34-,35-/m0/s1
• InChIKey: CZQABZPNXLKCQE-RONNFESSSA-N
• XLogP: 6.46
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
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-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53240642) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-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-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=CC[C@H](NC(=O)[C@@H](NC(=O)OC)C(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(=C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1.

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

The InChIKey is CZQABZPNXLKCQE-RONNFESSSA-N. The full InChI is InChI=1S/C41H50N8O6/c1-9-10-30(46-38(50)34(23(2)3)47-40(52)54-7)36-42-20-31(44-36)28-15-11-26(12-16-28)27-13-17-29(18-14-27)32-21-43-37(45-32)33-19-25(6)22-49(33)39(51)35(24(4)5)48-41(53)55-8/h9,11-18,20-21,23-24,30,33-35H,1,6,10,19,22H2,2-5,7-8H3,(H,42,44)(H,43,45)(H,46,50)(H,47,52)(H,48,53)/t30-,33-,34-,35-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 750.90 g/mol, XLogP of 6.46, 14 rotatable bonds, 5 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-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]but-3-enyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53240642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).