tert-butyl N-[(11S)-11-[butan-2-yl-(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

C33H44F3N7O6S — CID 87415471

About tert-butyl N-[(11S)-11-[butan-2-yl-(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-[(11S)-11-[butan-2-yl-(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 87415471) has the molecular formula C33H44F3N7O6S and a molecular weight of 723.82 g/mol. Its IUPAC name is tert-butyl N-[(11S)-11-[butan-2-yl-(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 Name: tert-butyl N-[(11S)-11-[butan-2-yl-(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: 87415471
• Molecular Formula: C33H44F3N7O6S
• Molecular Weight: 723.82 g/mol
• Exact Mass: 723.30
• IUPAC Name: tert-butyl N-[(11S)-11-[butan-2-yl-(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
• SMILES: CCC(C)N(C(=O)C(F)(F)F)[C@@H]1CSc2nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3c2c(nn3Cc2ncc(C)c(OC)c2C)C1
• InChI: InChI=1S/C33H44F3N7O6S/c1-12-18(3)42(27(44)33(34,35)36)20-13-21-23-25(41(40-21)15-22-19(4)24(47-11)17(2)14-37-22)38-28(39-26(23)50-16-20)43(29(45)48-31(5,6)7)30(46)49-32(8,9)10/h14,18,20H,12-13,15-16H2,1-11H3/t18?,20-/m0/s1
• InChIKey: YWXQPJJYQLIOBS-IJHRGXPZSA-N
• XLogP: 6.78
• TPSA: 141.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.82
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11S)-11-[butan-2-yl-(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-[(11S)-11-[butan-2-yl-(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 87415471) is tert-butyl N-[(11S)-11-[butan-2-yl-(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-[(11S)-11-[butan-2-yl-(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-[(11S)-11-[butan-2-yl-(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 CCC(C)N(C(=O)C(F)(F)F)[C@@H]1CSc2nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3c2c(nn3Cc2ncc(C)c(OC)c2C)C1.

What is the InChIKey of tert-butyl N-[(11S)-11-[butan-2-yl-(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 YWXQPJJYQLIOBS-IJHRGXPZSA-N. The full InChI is InChI=1S/C33H44F3N7O6S/c1-12-18(3)42(27(44)33(34,35)36)20-13-21-23-25(41(40-21)15-22-19(4)24(47-11)17(2)14-37-22)38-28(39-26(23)50-16-20)43(29(45)48-31(5,6)7)30(46)49-32(8,9)10/h14,18,20H,12-13,15-16H2,1-11H3/t18?,20-/m0/s1.

What are the key properties of tert-butyl N-[(11S)-11-[butan-2-yl-(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-[(11S)-11-[butan-2-yl-(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 723.82 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(11S)-11-[butan-2-yl-(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 87415471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).