methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate

C47H45N7O6 — CID 59533518

About methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate

methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59533518) has the molecular formula C47H45N7O6 and a molecular weight of 803.92 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• PubChem CID: 59533518
• Molecular Formula: C47H45N7O6
• Molecular Weight: 803.92 g/mol
• Exact Mass: 803.34
• IUPAC Name: methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• SMILES: COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1cc2cc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)ccc2[nH]1)c1ccccc1
• InChI: InChI=1S/C47H45N7O6/c1-58-47(57)52-43(35-13-7-4-8-14-35)46(56)54-26-10-16-41(54)44-48-29-39(51-44)33-22-19-31(20-23-33)17-18-32-21-24-37-36(27-32)28-38(50-37)40-15-9-25-53(40)45(55)42(49-30-60-59-2)34-11-5-3-6-12-34/h3-8,11-14,19-24,27-30,40-43,50H,9-10,15-16,25-26H2,1-2H3,(H,48,51)(H,52,57)/b49-30+/t40-,41-,42+,43+/m0/s1
• InChIKey: CXIDFUSQUNAKNA-VRXRBOMZSA-N
• XLogP: 7.73
• TPSA: 154.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.92
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The IUPAC name of methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59533518) is methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

What is the SMILES notation for methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The canonical SMILES for methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1cc2cc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)ccc2[nH]1)c1ccccc1.

What is the InChIKey of methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The InChIKey is CXIDFUSQUNAKNA-VRXRBOMZSA-N. The full InChI is InChI=1S/C47H45N7O6/c1-58-47(57)52-43(35-13-7-4-8-14-35)46(56)54-26-10-16-41(54)44-48-29-39(51-44)33-22-19-31(20-23-33)17-18-32-21-24-37-36(27-32)28-38(50-37)40-15-9-25-53(40)45(55)42(49-30-60-59-2)34-11-5-3-6-12-34/h3-8,11-14,19-24,27-30,40-43,50H,9-10,15-16,25-26H2,1-2H3,(H,48,51)(H,52,57)/b49-30+/t40-,41-,42+,43+/m0/s1.

What are the key properties of methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 803.92 g/mol, XLogP of 7.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-indol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59533518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).