methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

C40H47N11O6 — CID 59372553

About methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (PubChem CID 59372553) has the molecular formula C40H47N11O6 and a molecular weight of 777.89 g/mol. Its IUPAC name is methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
• PubChem CID: 59372553
• Molecular Formula: C40H47N11O6
• Molecular Weight: 777.89 g/mol
• Exact Mass: 777.37
• IUPAC Name: methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
• SMILES: COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cn[nH]n5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H47N11O6/c1-24(2)35(43-23-57-56-4)39(53)51-18-6-8-34(51)37-42-22-32(46-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-21-41-36(45-31)33-7-5-17-50(33)38(52)30(47-40(54)55-3)19-29-20-44-49-48-29/h9-16,20-24,30,33-35H,5-8,17-19H2,1-4H3,(H,41,45)(H,42,46)(H,47,54)(H,44,48,49)/b43-23+/t30-,33-,34-,35-/m0/s1
• InChIKey: LQQLIPCYRJMKLO-JJVNBOICSA-N
• XLogP: 5.18
• TPSA: 208.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.89
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The IUPAC name of methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (CID 59372553) is methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate.

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

The canonical SMILES for methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate is COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cn[nH]n5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The InChIKey is LQQLIPCYRJMKLO-JJVNBOICSA-N. The full InChI is InChI=1S/C40H47N11O6/c1-24(2)35(43-23-57-56-4)39(53)51-18-6-8-34(51)37-42-22-32(46-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-21-41-36(45-31)33-7-5-17-50(33)38(52)30(47-40(54)55-3)19-29-20-44-49-48-29/h9-16,20-24,30,33-35H,5-8,17-19H2,1-4H3,(H,41,45)(H,42,46)(H,47,54)(H,44,48,49)/b43-23+/t30-,33-,34-,35-/m0/s1.

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

methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate has a molecular weight of 777.89 g/mol, XLogP of 5.18, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate is sourced from PubChem (CID 59372553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).