4-[(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]butanamide

C29H35N5O5S — CID 171463909

About 4-[(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]butanamide

4-[(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]butanamide (PubChem CID 171463909) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 4-[(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]butanamide.

Molecular Properties

• Compound Name: 4-[(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]butanamide
• PubChem CID: 171463909
• Molecular Formula: C29H35N5O5S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.24
• IUPAC Name: 4-[(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]butanamide
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CCCC(N)=O)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C29H35N5O5S/c1-18(2)14-22-17-39-26-16-24(27-19(3)8-5-9-20(27)4)31-29(32-26)33-40(37,38)23-11-6-10-21(15-23)28(36)34(22)13-7-12-25(30)35/h5-6,8-11,15-16,18,22H,7,12-14,17H2,1-4H3,(H2,30,35)(H,31,32,33)/t22-/m1/s1
• InChIKey: PTIYIRDCFUMLNW-JOCHJYFZSA-N
• XLogP: 4.08
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(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]butanamide?

The IUPAC name of 4-[(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]butanamide (CID 171463909) is 4-[(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]butanamide.

What is the SMILES notation for 4-[(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]butanamide?

The canonical SMILES for 4-[(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]butanamide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CCCC(N)=O)[C@H](CC(C)C)CO2.

What is the InChIKey of 4-[(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]butanamide?

The InChIKey is PTIYIRDCFUMLNW-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-18(2)14-22-17-39-26-16-24(27-19(3)8-5-9-20(27)4)31-29(32-26)33-40(37,38)23-11-6-10-21(15-23)28(36)34(22)13-7-12-25(30)35/h5-6,8-11,15-16,18,22H,7,12-14,17H2,1-4H3,(H2,30,35)(H,31,32,33)/t22-/m1/s1.

What are the key properties of 4-[(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]butanamide?

4-[(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]butanamide has a molecular weight of 565.70 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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]butanamide is sourced from PubChem (CID 171463909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).