[(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate

C34H43F3N4O7 — CID 122698390

IUPAC[(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@@H](CF)OC(N)=O)CC3)[C@@H]2C(=O)Nc2ccc3c(c2)cc2n3C(CF)(CF)OC2=O)CC1
InChIInChI=1S/C34H43F3N4O7/c1-46-24-9-6-19(7-10-24)25-12-13-40(31(43)21-4-2-20(3-5-21)28(16-35)47-33(38)45)29(25)30(42)39-23-8-11-26-22(14-23)15-27-32(44)48-34(17-36,18-37)41(26)27/h8,11,14-15,19-21,24-25,28-29H,2-7,9-10,12-13,16-18H2,1H3,(H2,38,45)(H,39,42)/t19?,20?,21?,24?,25-,28+,29-/m0/s1
InChIKeyXZNADDYGDVCFNU-ODCCZAJWSA-N
MW676.73 g/mol
LogP5.00
Rot. Bonds10

About [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate

[(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate (PubChem CID 122698390) has the molecular formula C34H43F3N4O7 and a molecular weight of 676.73 g/mol. Its IUPAC name is [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate
PubChem CID122698390
Molecular FormulaC34H43F3N4O7
Molecular Weight676.73 g/mol
Exact Mass676.31
IUPAC Name[(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@@H](CF)OC(N)=O)CC3)[C@@H]2C(=O)Nc2ccc3c(c2)cc2n3C(CF)(CF)OC2=O)CC1
InChIInChI=1S/C34H43F3N4O7/c1-46-24-9-6-19(7-10-24)25-12-13-40(31(43)21-4-2-20(3-5-21)28(16-35)47-33(38)45)29(25)30(42)39-23-8-11-26-22(14-23)15-27-32(44)48-34(17-36,18-37)41(26)27/h8,11,14-15,19-21,24-25,28-29H,2-7,9-10,12-13,16-18H2,1H3,(H2,38,45)(H,39,42)/t19?,20?,21?,24?,25-,28+,29-/m0/s1
InChIKeyXZNADDYGDVCFNU-ODCCZAJWSA-N
XLogP5.00
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.73
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate with MolForge

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Related Compounds

(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-(4-methoxycyclohexyl)pyrrolidine-2-carboxamide
CID 122698345
[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
CID 122698358
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 91824794
[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[(1,1-diethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
CID 126483248
(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-phenylpyrrolidine-2-carboxamide
CID 118247209
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-phenylpyrrolidine-2-carboxamide
CID 122698365
[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate
CID 118088742
2-methylpropyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089359
ethyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088886
cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118090050
3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118088725
1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089958

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate?
The IUPAC name of [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate (CID 122698390) is [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate?
The canonical SMILES for [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate is COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@@H](CF)OC(N)=O)CC3)[C@@H]2C(=O)Nc2ccc3c(c2)cc2n3C(CF)(CF)OC2=O)CC1.
What is the InChIKey of [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate?
The InChIKey is XZNADDYGDVCFNU-ODCCZAJWSA-N. The full InChI is InChI=1S/C34H43F3N4O7/c1-46-24-9-6-19(7-10-24)25-12-13-40(31(43)21-4-2-20(3-5-21)28(16-35)47-33(38)45)29(25)30(42)39-23-8-11-26-22(14-23)15-27-32(44)48-34(17-36,18-37)41(26)27/h8,11,14-15,19-21,24-25,28-29H,2-7,9-10,12-13,16-18H2,1H3,(H2,38,45)(H,39,42)/t19?,20?,21?,24?,25-,28+,29-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate?
[(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate has a molecular weight of 676.73 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate is sourced from PubChem (CID 122698390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).