[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate

C30H40N6O8S2 — CID 59311383

IUPAC[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(OS(C)(=O)=O)C32CC2)c1C
InChIInChI=1S/C30H40N6O8S2/c1-16-13-31-18(17(2)21(16)41-9)14-35-23-20-22(34-35)30(11-12-30)19(44-46(10,39)40)15-45-24(20)33-25(32-23)36(26(37)42-28(3,4)5)27(38)43-29(6,7)8/h13,19H,11-12,14-15H2,1-10H3
InChIKeyZHTACJZBQVIYHS-UHFFFAOYSA-N
MW676.82 g/mol
LogP5.05
Rot. Bonds6

About [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate

[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate (PubChem CID 59311383) has the molecular formula C30H40N6O8S2 and a molecular weight of 676.82 g/mol. Its IUPAC name is [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate.

Molecular Properties

Compound Name[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate
PubChem CID59311383
Molecular FormulaC30H40N6O8S2
Molecular Weight676.82 g/mol
Exact Mass676.23
IUPAC Name[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(OS(C)(=O)=O)C32CC2)c1C
InChIInChI=1S/C30H40N6O8S2/c1-16-13-31-18(17(2)21(16)41-9)14-35-23-20-22(34-35)30(11-12-30)19(44-46(10,39)40)15-45-24(20)33-25(32-23)36(26(37)42-28(3,4)5)27(38)43-29(6,7)8/h13,19H,11-12,14-15H2,1-10H3
InChIKeyZHTACJZBQVIYHS-UHFFFAOYSA-N
XLogP5.05
TPSA164.93 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate 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]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate?
The IUPAC name of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate (CID 59311383) is [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate.
What is the SMILES notation for [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate?
The canonical SMILES for [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate is COc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(OS(C)(=O)=O)C32CC2)c1C.
What is the InChIKey of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate?
The InChIKey is ZHTACJZBQVIYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O8S2/c1-16-13-31-18(17(2)21(16)41-9)14-35-23-20-22(34-35)30(11-12-30)19(44-46(10,39)40)15-45-24(20)33-25(32-23)36(26(37)42-28(3,4)5)27(38)43-29(6,7)8/h13,19H,11-12,14-15H2,1-10H3.
What are the key properties of [6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate?
[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate has a molecular weight of 676.82 g/mol, XLogP of 5.05, 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]spiro[9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-12,1'-cyclopropane]-11-yl] methanesulfonate is sourced from PubChem (CID 59311383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).