tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C53H70N14O8S2 — CID 157122700

About tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 157122700) has the molecular formula C53H70N14O8S2 and a molecular weight of 1095.37 g/mol. Its IUPAC name is tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 157122700
• Molecular Formula: C53H70N14O8S2
• Molecular Weight: 1095.37 g/mol
• Exact Mass: 1094.49
• IUPAC Name: tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: COc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc42)SCC(N)C32CC2)c1C.COc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)OC(C)(C)C)nc42)SCC(N)C32CC2)c1C
• InChI: InChI=1S/C29H39N7O5S.C24H31N7O3S/c1-15-12-31-17(16(2)20(15)39-9)13-35-22-19-21(34-35)29(10-11-29)18(30)14-42-23(19)33-24(32-22)36(25(37)40-27(3,4)5)26(38)41-28(6,7)8;1-12-9-26-14(13(2)17(12)33-6)10-31-19-16-18(30-31)24(7-8-24)15(25)11-35-20(16)28-21(27-19)29-22(32)34-23(3,4)5/h12,18H,10-11,13-14,30H2,1-9H3;9,15H,7-8,10-11,25H2,1-6H3,(H,27,28,29,32)
• InChIKey: AIDUOSMLQDFGCJ-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 277.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.37
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 157122700) is tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-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)C32CC2)c1C.COc1c(C)cnc(Cn2nc3c4c(nc(NC(=O)OC(C)(C)C)nc42)SCC(N)C32CC2)c1C.

What is the InChIKey of tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is AIDUOSMLQDFGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O5S.C24H31N7O3S/c1-15-12-31-17(16(2)20(15)39-9)13-35-22-19-21(34-35)29(10-11-29)18(30)14-42-23(19)33-24(32-22)36(25(37)40-27(3,4)5)26(38)41-28(6,7)8;1-12-9-26-14(13(2)17(12)33-6)10-31-19-16-18(30-31)24(7-8-24)15(25)11-35-20(16)28-21(27-19)29-22(32)34-23(3,4)5/h12,18H,10-11,13-14,30H2,1-9H3;9,15H,7-8,10-11,25H2,1-6H3,(H,27,28,29,32).

What are the key properties of tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1095.37 g/mol, XLogP of 8.74, 8 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[11-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]-6-yl]carbamate;tert-butyl N-[11-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]-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 157122700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).