methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

C34H52N8O8 — CID 59476402

About methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (PubChem CID 59476402) has the molecular formula C34H52N8O8 and a molecular weight of 700.84 g/mol. Its IUPAC name is methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-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-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
• PubChem CID: 59476402
• Molecular Formula: C34H52N8O8
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.39
• IUPAC Name: methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-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(COC/C=C/COCc2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)[nH]1)C(C)C
• InChI: InChI=1S/C34H52N8O8/c1-22(2)28(37-21-50-47-6)32(43)41-13-9-11-26(41)30-35-17-24(38-30)19-48-15-7-8-16-49-20-25-18-36-31(39-25)27-12-10-14-42(27)33(44)29(23(3)4)40-34(45)46-5/h7-8,17-18,21-23,26-29H,9-16,19-20H2,1-6H3,(H,35,38)(H,36,39)(H,40,45)/b8-7+,37-21+/t26-,27-,28-,29-/m0/s1
• InChIKey: UDTXWUCDZLSOOR-WAVMEKABSA-N
• XLogP: 3.76
• TPSA: 185.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-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-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (CID 59476402) is methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-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-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-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-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-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(COC/C=C/COCc2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)[nH]1)C(C)C.

What is the InChIKey of methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The InChIKey is UDTXWUCDZLSOOR-WAVMEKABSA-N. The full InChI is InChI=1S/C34H52N8O8/c1-22(2)28(37-21-50-47-6)32(43)41-13-9-11-26(41)30-35-17-24(38-30)19-48-15-7-8-16-49-20-25-18-36-31(39-25)27-12-10-14-42(27)33(44)29(23(3)4)40-34(45)46-5/h7-8,17-18,21-23,26-29H,9-16,19-20H2,1-6H3,(H,35,38)(H,36,39)(H,40,45)/b8-7+,37-21+/t26-,27-,28-,29-/m0/s1.

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

methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate has a molecular weight of 700.84 g/mol, XLogP of 3.76, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(2S)-1-[(2S)-2-[5-[[(E)-4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methoxy]but-2-enoxy]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate is sourced from PubChem (CID 59476402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).