methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

C48H56F4N8O6 — CID 118220415

IUPACmethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]4)ccc2-3)[nH]1)C(C)(C)C
InChIInChI=1S/C48H56F4N8O6/c1-45(2,3)37(57-43(63)65-7)41(61)59-27-13-9-25(17-27)35(59)39-53-21-33(55-39)23-11-15-29-30-16-12-24(20-32(30)48(51,52)47(49,50)31(29)19-23)34-22-54-40(56-34)36-26-10-14-28(18-26)60(36)42(62)38(46(4,5)6)58-44(64)66-8/h11-12,15-16,19-22,25-28,35-38H,9-10,13-14,17-18H2,1-8H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t25-,26-,27+,28+,35-,36-,37+,38+/m0/s1
InChIKeyGJTUGRXQDJEFDM-JRQSJBLRSA-N
MW917.02 g/mol
LogP8.98
Rot. Bonds8

About methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (PubChem CID 118220415) has the molecular formula C48H56F4N8O6 and a molecular weight of 917.02 g/mol. Its IUPAC name is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
PubChem CID118220415
Molecular FormulaC48H56F4N8O6
Molecular Weight917.02 g/mol
Exact Mass916.43
IUPAC Namemethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]4)ccc2-3)[nH]1)C(C)(C)C
InChIInChI=1S/C48H56F4N8O6/c1-45(2,3)37(57-43(63)65-7)41(61)59-27-13-9-25(17-27)35(59)39-53-21-33(55-39)23-11-15-29-30-16-12-24(20-32(30)48(51,52)47(49,50)31(29)19-23)34-22-54-40(56-34)36-26-10-14-28(18-26)60(36)42(62)38(46(4,5)6)58-44(64)66-8/h11-12,15-16,19-22,25-28,35-38H,9-10,13-14,17-18H2,1-8H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t25-,26-,27+,28+,35-,36-,37+,38+/m0/s1
InChIKeyGJTUGRXQDJEFDM-JRQSJBLRSA-N
XLogP8.98
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.02
LogP ≤ 58.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (CID 118220415) is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]4)ccc2-3)[nH]1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The InChIKey is GJTUGRXQDJEFDM-JRQSJBLRSA-N. The full InChI is InChI=1S/C48H56F4N8O6/c1-45(2,3)37(57-43(63)65-7)41(61)59-27-13-9-25(17-27)35(59)39-53-21-33(55-39)23-11-15-29-30-16-12-24(20-32(30)48(51,52)47(49,50)31(29)19-23)34-22-54-40(56-34)36-26-10-14-28(18-26)60(36)42(62)38(46(4,5)6)58-44(64)66-8/h11-12,15-16,19-22,25-28,35-38H,9-10,13-14,17-18H2,1-8H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t25-,26-,27+,28+,35-,36-,37+,38+/m0/s1.
What are the key properties of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate has a molecular weight of 917.02 g/mol, XLogP of 8.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 118220415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).