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

C52H56N8O6 — CID 59481377

IUPACmethoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-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](c2nc3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1
InChIInChI=1S/C52H56N8O6/c1-64-52(63)58-47(35-15-7-4-8-16-35)51(62)59-42-19-11-9-17-37(42)28-44(59)48-53-30-41(57-48)33-23-21-32(22-24-33)36-25-26-39-40(27-36)56-49(55-39)45-29-38-18-10-12-20-43(38)60(45)50(61)46(54-31-66-65-2)34-13-5-3-6-14-34/h3-8,13-16,21-27,30-31,37-38,42-47H,9-12,17-20,28-29H2,1-2H3,(H,53,57)(H,55,56)(H,58,63)/b54-31+/t37-,38-,42-,43-,44-,45-,46+,47-/m0/s1
InChIKeyNCKMVTLKTDGBJS-FIVLALBGSA-N
MW889.07 g/mol
LogP9.73
Rot. Bonds12

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

methoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59481377) has the molecular formula C52H56N8O6 and a molecular weight of 889.07 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-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,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate
PubChem CID59481377
Molecular FormulaC52H56N8O6
Molecular Weight889.07 g/mol
Exact Mass888.43
IUPAC Namemethoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-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](c2nc3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1
InChIInChI=1S/C52H56N8O6/c1-64-52(63)58-47(35-15-7-4-8-16-35)51(62)59-42-19-11-9-17-37(42)28-44(59)48-53-30-41(57-48)33-23-21-32(22-24-33)36-25-26-39-40(27-36)56-49(55-39)45-29-38-18-10-12-20-43(38)60(45)50(61)46(54-31-66-65-2)34-13-5-3-6-14-34/h3-8,13-16,21-27,30-31,37-38,42-47H,9-12,17-20,28-29H2,1-2H3,(H,53,57)(H,55,56)(H,58,63)/b54-31+/t37-,38-,42-,43-,44-,45-,46+,47-/m0/s1
InChIKeyNCKMVTLKTDGBJS-FIVLALBGSA-N
XLogP9.73
TPSA167.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.07
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate with MolForge

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Related Compounds

methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate
CID 89025536
methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
CID 59481422
methyl N-[(1R)-2-[(2S,3aR,7aR)-2-[6-[4-[2-[(2S,3aR,7aR)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1S,3S,5S)-3-[6-[4-[2-[(1S,3S,5S)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate;methyl N-[(1R)-2-oxo-1-phenyl-2-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]carbamate
CID 161011391
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 58421382
methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane
CID 159136415
methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58316190
methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
CID 89021168
methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
CID 59533492
methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89043942
[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68775614
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
methyl N-[(1R)-2-[(3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
CID 70864696

Frequently Asked Questions

What is the IUPAC name of methoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-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,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59481377) is methoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-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,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-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,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-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](c2nc3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1.
What is the InChIKey of methoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate?
The InChIKey is NCKMVTLKTDGBJS-FIVLALBGSA-N. The full InChI is InChI=1S/C52H56N8O6/c1-64-52(63)58-47(35-15-7-4-8-16-35)51(62)59-42-19-11-9-17-37(42)28-44(59)48-53-30-41(57-48)33-23-21-32(22-24-33)36-25-26-39-40(27-36)56-49(55-39)45-29-38-18-10-12-20-43(38)60(45)50(61)46(54-31-66-65-2)34-13-5-3-6-14-34/h3-8,13-16,21-27,30-31,37-38,42-47H,9-12,17-20,28-29H2,1-2H3,(H,53,57)(H,55,56)(H,58,63)/b54-31+/t37-,38-,42-,43-,44-,45-,46+,47-/m0/s1.
What are the key properties of methoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate?
methoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 889.07 g/mol, XLogP of 9.73, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy N-[(1R)-2-[(2S,3aS,7aS)-2-[6-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59481377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).