methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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

C44H48F4N8O8 — CID 118220377

IUPACmethyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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@@H](C)O)[nH]4)ccc2-3)[nH]1)[C@@H](C)O
InChIInChI=1S/C44H48F4N8O8/c1-19(57)33(53-41(61)63-3)39(59)55-25-9-5-23(13-25)35(55)37-49-17-31(51-37)21-7-11-27-28-12-8-22(16-30(28)44(47,48)43(45,46)29(27)15-21)32-18-50-38(52-32)36-24-6-10-26(14-24)56(36)40(60)34(20(2)58)54-42(62)64-4/h7-8,11-12,15-20,23-26,33-36,57-58H,5-6,9-10,13-14H2,1-4H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)/t19-,20-,23+,24+,25-,26-,33+,34+,35+,36+/m1/s1
InChIKeyFSAGQNMAHCSDKP-NIBSVYRNSA-N
MW892.91 g/mol
LogP5.65
Rot. Bonds10

About methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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 118220377) has the molecular formula C44H48F4N8O8 and a molecular weight of 892.91 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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 CID118220377
Molecular FormulaC44H48F4N8O8
Molecular Weight892.91 g/mol
Exact Mass892.35
IUPAC Namemethyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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@@H](C)O)[nH]4)ccc2-3)[nH]1)[C@@H](C)O
InChIInChI=1S/C44H48F4N8O8/c1-19(57)33(53-41(61)63-3)39(59)55-25-9-5-23(13-25)35(55)37-49-17-31(51-37)21-7-11-27-28-12-8-22(16-30(28)44(47,48)43(45,46)29(27)15-21)32-18-50-38(52-32)36-24-6-10-26(14-24)56(36)40(60)34(20(2)58)54-42(62)64-4/h7-8,11-12,15-20,23-26,33-36,57-58H,5-6,9-10,13-14H2,1-4H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)/t19-,20-,23+,24+,25-,26-,33+,34+,35+,36+/m1/s1
InChIKeyFSAGQNMAHCSDKP-NIBSVYRNSA-N
XLogP5.65
TPSA215.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.91
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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 118220377) is methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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@@H](C)O)[nH]4)ccc2-3)[nH]1)[C@@H](C)O.
What is the InChIKey of methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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 FSAGQNMAHCSDKP-NIBSVYRNSA-N. The full InChI is InChI=1S/C44H48F4N8O8/c1-19(57)33(53-41(61)63-3)39(59)55-25-9-5-23(13-25)35(55)37-49-17-31(51-37)21-7-11-27-28-12-8-22(16-30(28)44(47,48)43(45,46)29(27)15-21)32-18-50-38(52-32)36-24-6-10-26(14-24)56(36)40(60)34(20(2)58)54-42(62)64-4/h7-8,11-12,15-20,23-26,33-36,57-58H,5-6,9-10,13-14H2,1-4H3,(H,49,51)(H,50,52)(H,53,61)(H,54,62)/t19-,20-,23+,24+,25-,26-,33+,34+,35+,36+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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 892.91 g/mol, XLogP of 5.65, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-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 118220377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).