methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate

C40H54N8O6 — CID 59347664

About methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate

methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate (PubChem CID 59347664) has the molecular formula C40H54N8O6 and a molecular weight of 742.92 g/mol. Its IUPAC name is methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate
• PubChem CID: 59347664
• Molecular Formula: C40H54N8O6
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.42
• IUPAC Name: methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate
• SMILES: COO/C=N/[C@@H](C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)[C@H](NC(=O)OC)C(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C)C(C)C
• InChI: InChI=1S/C40H54N8O6/c1-22(2)32(46-38(49)34(24(5)6)43-21-54-53-10)36-41-19-30(44-36)28-15-11-26(12-16-28)27-13-17-29(18-14-27)31-20-42-37(45-31)33(23(3)4)47-39(50)35(25(7)8)48-40(51)52-9/h11-25,32-35H,1-10H3,(H,41,44)(H,42,45)(H,46,49)(H,47,50)(H,48,51)/b43-21+/t32-,33-,34+,35+/m0/s1
• InChIKey: VNETYHKNSXUEKW-RTUFCWTESA-N
• XLogP: 6.77
• TPSA: 184.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate?

The IUPAC name of methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate (CID 59347664) is methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate.

What is the SMILES notation for methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate?

The canonical SMILES for methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate is COO/C=N/[C@@H](C(=O)N[C@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)[C@H](NC(=O)OC)C(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C)C(C)C.

What is the InChIKey of methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate?

The InChIKey is VNETYHKNSXUEKW-RTUFCWTESA-N. The full InChI is InChI=1S/C40H54N8O6/c1-22(2)32(46-38(49)34(24(5)6)43-21-54-53-10)36-41-19-30(44-36)28-15-11-26(12-16-28)27-13-17-29(18-14-27)31-20-42-37(45-31)33(23(3)4)47-39(50)35(25(7)8)48-40(51)52-9/h11-25,32-35H,1-10H3,(H,41,44)(H,42,45)(H,46,49)(H,47,50)(H,48,51)/b43-21+/t32-,33-,34+,35+/m0/s1.

What are the key properties of methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate?

methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate has a molecular weight of 742.92 g/mol, XLogP of 6.77, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(2R)-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]methanimidate is sourced from PubChem (CID 59347664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).