tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate

C42H55F2N4O14PS — CID 176807739

IUPACtert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate
SMILESCC(C)(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(C(=O)N6CCOCC6)C5)N4C3=O)cc2c1
InChIInChI=1S/C42H55F2N4O14PS/c1-40(2,3)61-38(53)57-22-59-63(55,60-23-58-39(54)62-41(4,5)6)42(43,44)28-7-10-32-26(16-28)19-33(64-32)34(49)45-30-18-25-15-24(25)17-29-8-9-31(48(29)36(30)51)37(52)47-20-27(21-47)35(50)46-11-13-56-14-12-46/h7,10,16,19,24-25,27,29-31H,8-9,11-15,17-18,20-23H2,1-6H3,(H,45,49)/t24-,25+,29-,30+,31+/m1/s1
InChIKeySADAQOPUDMQCIQ-QCUKNPGUSA-N
MW940.95 g/mol
LogP6.20
Rot. Bonds12

About tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate

tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate (PubChem CID 176807739) has the molecular formula C42H55F2N4O14PS and a molecular weight of 940.95 g/mol. Its IUPAC name is tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate.

Molecular Properties

Compound Nametert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate
PubChem CID176807739
Molecular FormulaC42H55F2N4O14PS
Molecular Weight940.95 g/mol
Exact Mass940.31
IUPAC Nametert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate
SMILESCC(C)(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(C(=O)N6CCOCC6)C5)N4C3=O)cc2c1
InChIInChI=1S/C42H55F2N4O14PS/c1-40(2,3)61-38(53)57-22-59-63(55,60-23-58-39(54)62-41(4,5)6)42(43,44)28-7-10-32-26(16-28)19-33(64-32)34(49)45-30-18-25-15-24(25)17-29-8-9-31(48(29)36(30)51)37(52)47-20-27(21-47)35(50)46-11-13-56-14-12-46/h7,10,16,19,24-25,27,29-31H,8-9,11-15,17-18,20-23H2,1-6H3,(H,45,49)/t24-,25+,29-,30+,31+/m1/s1
InChIKeySADAQOPUDMQCIQ-QCUKNPGUSA-N
XLogP6.20
TPSA205.85 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.95
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate with MolForge

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Related Compounds

[difluoro-[2-[[(1R,3R,5S,10S)-10-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169219094
[[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176807505
[difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169218896
[[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-(3-imidazol-1-ylazetidine-1-carbonyl)-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 169218967
propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 176807568
[[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176806433
[[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176805579
[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807478
S-[2-[[difluoro-[2-[[(1R,3R,5S,10S)-10-(3-imidazol-1-ylazetidine-1-carbonyl)-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 169219422
propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 169219382
[[[2-[[(3S,6S,10aS)-3-[(3R,4R)-3-cyano-4-cyclohexylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 168982052
[[2-[[(3S,6S,9aS)-3-(3-morpholin-4-ylazetidine-1-carbonyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176806404

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate?
The IUPAC name of tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate (CID 176807739) is tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate.
What is the SMILES notation for tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate?
The canonical SMILES for tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate is CC(C)(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(C(=O)N6CCOCC6)C5)N4C3=O)cc2c1.
What is the InChIKey of tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate?
The InChIKey is SADAQOPUDMQCIQ-QCUKNPGUSA-N. The full InChI is InChI=1S/C42H55F2N4O14PS/c1-40(2,3)61-38(53)57-22-59-63(55,60-23-58-39(54)62-41(4,5)6)42(43,44)28-7-10-32-26(16-28)19-33(64-32)34(49)45-30-18-25-15-24(25)17-29-8-9-31(48(29)36(30)51)37(52)47-20-27(21-47)35(50)46-11-13-56-14-12-46/h7,10,16,19,24-25,27,29-31H,8-9,11-15,17-18,20-23H2,1-6H3,(H,45,49)/t24-,25+,29-,30+,31+/m1/s1.
What are the key properties of tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate?
tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate has a molecular weight of 940.95 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate is sourced from PubChem (CID 176807739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).