(11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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

C35H40N6O5S — CID 171464865

About (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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 171464865) has the molecular formula C35H40N6O5S and a molecular weight of 656.81 g/mol. Its IUPAC name is (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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: 171464865
• Molecular Formula: C35H40N6O5S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.28
• IUPAC Name: (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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(Cc1ncc(O[C@@H](C)C(C)C)cn1)[C@H](CC1CC1)CO2
• InChI: InChI=1S/C35H40N6O5S/c1-21(2)24(5)46-28-17-36-31(37-18-28)19-41-27(14-25-12-13-25)20-45-32-16-30(33-22(3)8-6-9-23(33)4)38-35(39-32)40-47(43,44)29-11-7-10-26(15-29)34(41)42/h6-11,15-18,21,24-25,27H,12-14,19-20H2,1-5H3,(H,38,39,40)/t24-,27+/m0/s1
• InChIKey: PIEHXGGVJSAGQS-RPLLCQBOSA-N
• XLogP: 5.98
• TPSA: 136.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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 171464865) is (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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(Cc1ncc(O[C@@H](C)C(C)C)cn1)[C@H](CC1CC1)CO2.

What is the InChIKey of (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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 PIEHXGGVJSAGQS-RPLLCQBOSA-N. The full InChI is InChI=1S/C35H40N6O5S/c1-21(2)24(5)46-28-17-36-31(37-18-28)19-41-27(14-25-12-13-25)20-45-32-16-30(33-22(3)8-6-9-23(33)4)38-35(39-32)40-47(43,44)29-11-7-10-26(15-29)34(41)42/h6-11,15-18,21,24-25,27H,12-14,19-20H2,1-5H3,(H,38,39,40)/t24-,27+/m0/s1.

What are the key properties of (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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 656.81 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-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 171464865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).