methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate

C48H48N10O7 — CID 59470920

IUPACmethoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate
SMILESCOO/C=N/[C@@H](C(=O)N1[C@H](c2nc3ccc(N4CCN(Cc5ccc6nc([C@@H]7C[C@@H]8C[C@@H]8N7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]c6c5)C4=O)cc3[nH]2)C[C@@H]2C[C@@H]21)c1ccccc1
InChIInChI=1S/C48H48N10O7/c1-63-47(61)54-42(29-11-7-4-8-12-29)46(60)58-38-21-31(38)23-40(58)43-50-33-15-13-27(19-35(33)52-43)25-55-17-18-56(48(55)62)32-14-16-34-36(24-32)53-44(51-34)39-22-30-20-37(30)57(39)45(59)41(49-26-65-64-2)28-9-5-3-6-10-28/h3-16,19,24,26,30-31,37-42H,17-18,20-23,25H2,1-2H3,(H,50,52)(H,51,53)(H,54,61)/b49-26+/t30-,31-,37-,38-,39-,40-,41+,42+/m0/s1
InChIKeyDVORPEIKJYPRSF-KXMXOIPQSA-N
MW876.98 g/mol
LogP6.65
Rot. Bonds13

About methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate

methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59470920) has the molecular formula C48H48N10O7 and a molecular weight of 876.98 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate.

Molecular Properties

Compound Namemethoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate
PubChem CID59470920
Molecular FormulaC48H48N10O7
Molecular Weight876.98 g/mol
Exact Mass876.37
IUPAC Namemethoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate
SMILESCOO/C=N/[C@@H](C(=O)N1[C@H](c2nc3ccc(N4CCN(Cc5ccc6nc([C@@H]7C[C@@H]8C[C@@H]8N7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]c6c5)C4=O)cc3[nH]2)C[C@@H]2C[C@@H]21)c1ccccc1
InChIInChI=1S/C48H48N10O7/c1-63-47(61)54-42(29-11-7-4-8-12-29)46(60)58-38-21-31(38)23-40(58)43-50-33-15-13-27(19-35(33)52-43)25-55-17-18-56(48(55)62)32-14-16-34-36(24-32)53-44(51-34)39-22-30-20-37(30)57(39)45(59)41(49-26-65-64-2)28-9-5-3-6-10-28/h3-16,19,24,26,30-31,37-42H,17-18,20-23,25H2,1-2H3,(H,50,52)(H,51,53)(H,54,61)/b49-26+/t30-,31-,37-,38-,39-,40-,41+,42+/m0/s1
InChIKeyDVORPEIKJYPRSF-KXMXOIPQSA-N
XLogP6.65
TPSA190.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.98
LogP ≤ 56.65
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-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-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-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?
The IUPAC name of methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59470920) is methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate.
What is the SMILES notation for methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?
The canonical SMILES for methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@@H](C(=O)N1[C@H](c2nc3ccc(N4CCN(Cc5ccc6nc([C@@H]7C[C@@H]8C[C@@H]8N7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]c6c5)C4=O)cc3[nH]2)C[C@@H]2C[C@@H]21)c1ccccc1.
What is the InChIKey of methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?
The InChIKey is DVORPEIKJYPRSF-KXMXOIPQSA-N. The full InChI is InChI=1S/C48H48N10O7/c1-63-47(61)54-42(29-11-7-4-8-12-29)46(60)58-38-21-31(38)23-40(58)43-50-33-15-13-27(19-35(33)52-43)25-55-17-18-56(48(55)62)32-14-16-34-36(24-32)53-44(51-34)39-22-30-20-37(30)57(39)45(59)41(49-26-65-64-2)28-9-5-3-6-10-28/h3-16,19,24,26,30-31,37-42H,17-18,20-23,25H2,1-2H3,(H,50,52)(H,51,53)(H,54,61)/b49-26+/t30-,31-,37-,38-,39-,40-,41+,42+/m0/s1.
What are the key properties of methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?
methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 876.98 g/mol, XLogP of 6.65, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy N-[(1R)-2-[(1S,3S,5S)-3-[6-[3-[[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]methyl]-2-oxoimidazolidin-1-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59470920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).