(11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one

C31H39N5O4S — CID 163245260

About (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one

(11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one (PubChem CID 163245260) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one.

Molecular Properties

• Compound Name: (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one
• PubChem CID: 163245260
• Molecular Formula: C31H39N5O4S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.27
• IUPAC Name: (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(C)(N)C1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C31H39N5O4S/c1-19-9-7-10-20(2)27(19)25-14-26-34-29(33-25)35-41(38,39)24-12-8-11-21(13-24)28(37)36(22-16-31(6,32)17-22)23(18-40-26)15-30(3,4)5/h7-14,22-23H,15-18,32H2,1-6H3,(H,33,34,35)/t22?,23-,31?/m1/s1
• InChIKey: RTKLALIVAKZUOI-AGBBQEORSA-N
• XLogP: 5.08
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one?

The IUPAC name of (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one (CID 163245260) is (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one.

What is the SMILES notation for (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one?

The canonical SMILES for (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(C)(N)C1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one?

The InChIKey is RTKLALIVAKZUOI-AGBBQEORSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-19-9-7-10-20(2)27(19)25-14-26-34-29(33-25)35-41(38,39)24-12-8-11-21(13-24)28(37)36(22-16-31(6,32)17-22)23(18-40-26)15-30(3,4)5/h7-14,22-23H,15-18,32H2,1-6H3,(H,33,34,35)/t22?,23-,31?/m1/s1.

What are the key properties of (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one?

(11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one has a molecular weight of 577.75 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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-13-one is sourced from PubChem (CID 163245260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).