[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate

C28H33F3N6O8S2 — CID 59311585

IUPAC[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(OS(=O)(=O)C(F)(F)F)=C3)c1C
InChIInChI=1S/C28H33F3N6O8S2/c1-14-11-32-18(15(2)20(14)42-9)12-36-21-19-17(35-36)10-16(45-47(40,41)28(29,30)31)13-46-22(19)34-23(33-21)37(24(38)43-26(3,4)5)25(39)44-27(6,7)8/h10-11H,12-13H2,1-9H3
InChIKeyKKECSODKSGALBS-UHFFFAOYSA-N
MW702.73 g/mol
LogP5.88
Rot. Bonds6

About [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate

[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate (PubChem CID 59311585) has the molecular formula C28H33F3N6O8S2 and a molecular weight of 702.73 g/mol. Its IUPAC name is [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate
PubChem CID59311585
Molecular FormulaC28H33F3N6O8S2
Molecular Weight702.73 g/mol
Exact Mass702.18
IUPAC Name[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(OS(=O)(=O)C(F)(F)F)=C3)c1C
InChIInChI=1S/C28H33F3N6O8S2/c1-14-11-32-18(15(2)20(14)42-9)12-36-21-19-17(35-36)10-16(45-47(40,41)28(29,30)31)13-46-22(19)34-23(33-21)37(24(38)43-26(3,4)5)25(39)44-27(6,7)8/h10-11H,12-13H2,1-9H3
InChIKeyKKECSODKSGALBS-UHFFFAOYSA-N
XLogP5.88
TPSA164.93 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.73
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate (CID 59311585) is [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate is COc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(OS(=O)(=O)C(F)(F)F)=C3)c1C.
What is the InChIKey of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate?
The InChIKey is KKECSODKSGALBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O8S2/c1-14-11-32-18(15(2)20(14)42-9)12-36-21-19-17(35-36)10-16(45-47(40,41)28(29,30)31)13-46-22(19)34-23(33-21)37(24(38)43-26(3,4)5)25(39)44-27(6,7)8/h10-11H,12-13H2,1-9H3.
What are the key properties of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate?
[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate has a molecular weight of 702.73 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59311585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).