(10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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

C35H40N6O5S — CID 171464742

About (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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

(10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 171464742) has the molecular formula C35H40N6O5S and a molecular weight of 656.81 g/mol. Its IUPAC name is (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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: (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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: 171464742
• Molecular Formula: C35H40N6O5S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.28
• IUPAC Name: (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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(Cc1ncc(OC(C)C)cn1)[C@H](CC1CCC1)[C@@H](C)O2
• InChI: InChI=1S/C35H40N6O5S/c1-21(2)45-27-18-36-31(37-19-27)20-41-30(15-25-11-7-12-25)24(5)46-32-17-29(33-22(3)9-6-10-23(33)4)38-35(39-32)40-47(43,44)28-14-8-13-26(16-28)34(41)42/h6,8-10,13-14,16-19,21,24-25,30H,7,11-12,15,20H2,1-5H3,(H,38,39,40)/t24-,30-/m1/s1
• InChIKey: RHEHZMGNLAQYDV-AYWVHJORSA-N
• XLogP: 6.12
• TPSA: 136.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 171464742) is (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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(Cc1ncc(OC(C)C)cn1)[C@H](CC1CCC1)[C@@H](C)O2.

What is the InChIKey of (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 RHEHZMGNLAQYDV-AYWVHJORSA-N. The full InChI is InChI=1S/C35H40N6O5S/c1-21(2)45-27-18-36-31(37-19-27)20-41-30(15-25-11-7-12-25)24(5)46-32-17-29(33-22(3)9-6-10-23(33)4)38-35(39-32)40-47(43,44)28-14-8-13-26(16-28)34(41)42/h6,8-10,13-14,16-19,21,24-25,30H,7,11-12,15,20H2,1-5H3,(H,38,39,40)/t24-,30-/m1/s1.

What are the key properties of (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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?

(10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 656.81 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 171464742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).