tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H40F3N7O6S — CID 59311621

IUPACtert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(N(C(=O)C(F)(F)F)C2CC2)C3)c1C
InChIInChI=1S/C32H40F3N7O6S/c1-16-13-36-21(17(2)23(16)46-9)14-40-24-22-20(39-40)12-19(41(18-10-11-18)26(43)32(33,34)35)15-49-25(22)38-27(37-24)42(28(44)47-30(3,4)5)29(45)48-31(6,7)8/h13,18-19H,10-12,14-15H2,1-9H3
InChIKeyHEKQFRJRNSXXJD-UHFFFAOYSA-N
MW707.78 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59311621) has the molecular formula C32H40F3N7O6S and a molecular weight of 707.78 g/mol. Its IUPAC name is tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59311621
Molecular FormulaC32H40F3N7O6S
Molecular Weight707.78 g/mol
Exact Mass707.27
IUPAC Nametert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(N(C(=O)C(F)(F)F)C2CC2)C3)c1C
InChIInChI=1S/C32H40F3N7O6S/c1-16-13-36-21(17(2)23(16)46-9)14-40-24-22-20(39-40)12-19(41(18-10-11-18)26(43)32(33,34)35)15-49-25(22)38-27(37-24)42(28(44)47-30(3,4)5)29(45)48-31(6,7)8/h13,18-19H,10-12,14-15H2,1-9H3
InChIKeyHEKQFRJRNSXXJD-UHFFFAOYSA-N
XLogP6.14
TPSA141.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59311621) is tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(N(C(=O)C(F)(F)F)C2CC2)C3)c1C.
What is the InChIKey of tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HEKQFRJRNSXXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N7O6S/c1-16-13-36-21(17(2)23(16)46-9)14-40-24-22-20(39-40)12-19(41(18-10-11-18)26(43)32(33,34)35)15-49-25(22)38-27(37-24)42(28(44)47-30(3,4)5)29(45)48-31(6,7)8/h13,18-19H,10-12,14-15H2,1-9H3.
What are the key properties of tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 707.78 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[11-[cyclopropyl-(2,2,2-trifluoroacetyl)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-tetraen-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59311621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).