tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen

C37H49N5O6S — CID 163245404

About tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen

tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen (PubChem CID 163245404) has the molecular formula C37H49N5O6S and a molecular weight of 691.90 g/mol. Its IUPAC name is tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen
• PubChem CID: 163245404
• Molecular Formula: C37H49N5O6S
• Molecular Weight: 691.90 g/mol
• Exact Mass: 691.34
• IUPAC Name: tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(C(=O)OC(C)(C)C)C3)C1)[C@H](CC(C)C)CO2.[H][H]
• InChI: InChI=1S/C37H47N5O6S.H2/c1-23(2)16-27-21-47-31-18-30(32-24(3)10-8-11-25(32)4)38-34(39-31)40-49(45,46)29-13-9-12-26(17-29)33(43)42(27)28-19-37(20-28)14-15-41(22-37)35(44)48-36(5,6)7;/h8-13,17-18,23,27-28H,14-16,19-22H2,1-7H3,(H,38,39,40);1H/t27-,28?,37?;/m1./s1
• InChIKey: YPUXPNGJOOWUNJ-BFHQLBPASA-N
• XLogP: 6.85
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.90
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen?

The IUPAC name of tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen (CID 163245404) is tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen.

What is the SMILES notation for tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen?

The canonical SMILES for tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(C(=O)OC(C)(C)C)C3)C1)[C@H](CC(C)C)CO2.[H][H].

What is the InChIKey of tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen?

The InChIKey is YPUXPNGJOOWUNJ-BFHQLBPASA-N. The full InChI is InChI=1S/C37H47N5O6S.H2/c1-23(2)16-27-21-47-31-18-30(32-24(3)10-8-11-25(32)4)38-34(39-31)40-49(45,46)29-13-9-12-26(17-29)33(43)42(27)28-19-37(20-28)14-15-41(22-37)35(44)48-36(5,6)7;/h8-13,17-18,23,27-28H,14-16,19-22H2,1-7H3,(H,38,39,40);1H/t27-,28?,37?;/m1./s1.

What are the key properties of tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen?

tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen has a molecular weight of 691.90 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen is sourced from PubChem (CID 163245404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).