methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate

C51H55N9O6 — CID 59533484

IUPACmethoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate
SMILESCOO/C=N/[C@@H](C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1c1nc2ncc(-c3ccc(-c4cnc([C@@H]5C[C@H]6CCCC[C@H]6N5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C51H55N9O6/c1-64-51(63)57-45(34-15-7-4-8-16-34)50(62)59-40-19-11-9-17-35(40)26-42(59)47-53-29-39(56-47)32-23-21-31(22-24-32)37-25-38-46(52-28-37)58-48(55-38)43-27-36-18-10-12-20-41(36)60(43)49(61)44(54-30-66-65-2)33-13-5-3-6-14-33/h3-8,13-16,21-25,28-30,35-36,40-45H,9-12,17-20,26-27H2,1-2H3,(H,53,56)(H,57,63)(H,52,55,58)/b54-30+/t35-,36-,40-,41-,42+,43+,44-,45+/m1/s1
InChIKeyAJZVKLJSPCCXSQ-PNLDBJPUSA-N
MW890.06 g/mol
LogP9.12
Rot. Bonds12

About methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate

methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59533484) has the molecular formula C51H55N9O6 and a molecular weight of 890.06 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate.

Molecular Properties

Compound Namemethoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate
PubChem CID59533484
Molecular FormulaC51H55N9O6
Molecular Weight890.06 g/mol
Exact Mass889.43
IUPAC Namemethoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate
SMILESCOO/C=N/[C@@H](C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1c1nc2ncc(-c3ccc(-c4cnc([C@@H]5C[C@H]6CCCC[C@H]6N5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C51H55N9O6/c1-64-51(63)57-45(34-15-7-4-8-16-34)50(62)59-40-19-11-9-17-35(40)26-42(59)47-53-29-39(56-47)32-23-21-31(22-24-32)37-25-38-46(52-28-37)58-48(55-38)43-27-36-18-10-12-20-41(36)60(43)49(61)44(54-30-66-65-2)33-13-5-3-6-14-33/h3-8,13-16,21-25,28-30,35-36,40-45H,9-12,17-20,26-27H2,1-2H3,(H,53,56)(H,57,63)(H,52,55,58)/b54-30+/t35-,36-,40-,41-,42+,43+,44-,45+/m1/s1
InChIKeyAJZVKLJSPCCXSQ-PNLDBJPUSA-N
XLogP9.12
TPSA180.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.06
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate?
The IUPAC name of methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59533484) is methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate.
What is the SMILES notation for methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate?
The canonical SMILES for methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@@H](C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1c1nc2ncc(-c3ccc(-c4cnc([C@@H]5C[C@H]6CCCC[C@H]6N5C(=O)[C@@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate?
The InChIKey is AJZVKLJSPCCXSQ-PNLDBJPUSA-N. The full InChI is InChI=1S/C51H55N9O6/c1-64-51(63)57-45(34-15-7-4-8-16-34)50(62)59-40-19-11-9-17-35(40)26-42(59)47-53-29-39(56-47)32-23-21-31(22-24-32)37-25-38-46(52-28-37)58-48(55-38)43-27-36-18-10-12-20-41(36)60(43)49(61)44(54-30-66-65-2)33-13-5-3-6-14-33/h3-8,13-16,21-25,28-30,35-36,40-45H,9-12,17-20,26-27H2,1-2H3,(H,53,56)(H,57,63)(H,52,55,58)/b54-30+/t35-,36-,40-,41-,42+,43+,44-,45+/m1/s1.
What are the key properties of methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate?
methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 890.06 g/mol, XLogP of 9.12, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59533484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).