tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate

C34H41N5O5S — CID 170414399

About tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate

tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate (PubChem CID 170414399) has the molecular formula C34H41N5O5S and a molecular weight of 631.80 g/mol. Its IUPAC name is tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate
• PubChem CID: 170414399
• Molecular Formula: C34H41N5O5S
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.28
• IUPAC Name: tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(c1cnn(CC(=O)OC(C)(C)C)c1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C34H41N5O5S/c1-21(2)14-25-20-43-29-16-28(31-22(3)10-8-11-23(31)4)36-33(37-29)38-45(41,42)27-13-9-12-24(15-27)32(25)26-17-35-39(18-26)19-30(40)44-34(5,6)7/h8-13,15-18,21,25,32H,14,19-20H2,1-7H3,(H,36,37,38)/t25-,32?/m1/s1
• InChIKey: KVEKQRMKBTUQHD-LYYPKXFYSA-N
• XLogP: 6.29
• TPSA: 125.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate (CID 170414399) is tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(c1cnn(CC(=O)OC(C)(C)C)c1)[C@H](CC(C)C)CO2.

What is the InChIKey of tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate?

The InChIKey is KVEKQRMKBTUQHD-LYYPKXFYSA-N. The full InChI is InChI=1S/C34H41N5O5S/c1-21(2)14-25-20-43-29-16-28(31-22(3)10-8-11-23(31)4)36-33(37-29)38-45(41,42)27-13-9-12-24(15-27)32(25)26-17-35-39(18-26)19-30(40)44-34(5,6)7/h8-13,15-18,21,25,32H,14,19-20H2,1-7H3,(H,36,37,38)/t25-,32?/m1/s1.

What are the key properties of tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate?

tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate has a molecular weight of 631.80 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 170414399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).