(8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one

C40H47N7O4S — CID 176971392

About (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one

(8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one (PubChem CID 176971392) has the molecular formula C40H47N7O4S and a molecular weight of 721.93 g/mol. Its IUPAC name is (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one.

Molecular Properties

• Compound Name: (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one
• PubChem CID: 176971392
• Molecular Formula: C40H47N7O4S
• Molecular Weight: 721.93 g/mol
• Exact Mass: 721.34
• IUPAC Name: (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3cnc4cc(C(C)(C)C)n(C)c4n3)CCC[C@H](C(C)C)[C@@H]1CO2
• InChI: InChI=1S/C40H47N7O4S/c1-23(2)28-16-11-17-32(31-21-41-30-19-34(40(5,6)7)46(8)37(30)42-31)47-33(28)22-51-35-20-29(36-24(3)12-9-13-25(36)4)43-39(44-35)45-52(49,50)27-15-10-14-26(18-27)38(47)48/h9-10,12-15,18-21,23,28,32-33H,11,16-17,22H2,1-8H3,(H,43,44,45)/t28-,32?,33+/m1/s1
• InChIKey: BWACJQVIBLXMPT-POYSHKOISA-N
• XLogP: 7.54
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.93
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one?

The IUPAC name of (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one (CID 176971392) is (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one.

What is the SMILES notation for (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one?

The canonical SMILES for (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3cnc4cc(C(C)(C)C)n(C)c4n3)CCC[C@H](C(C)C)[C@@H]1CO2.

What is the InChIKey of (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one?

The InChIKey is BWACJQVIBLXMPT-POYSHKOISA-N. The full InChI is InChI=1S/C40H47N7O4S/c1-23(2)28-16-11-17-32(31-21-41-30-19-34(40(5,6)7)46(8)37(30)42-31)47-33(28)22-51-35-20-29(36-24(3)12-9-13-25(36)4)43-39(44-35)45-52(49,50)27-15-10-14-26(18-27)38(47)48/h9-10,12-15,18-21,23,28,32-33H,11,16-17,22H2,1-8H3,(H,43,44,45)/t28-,32?,33+/m1/s1.

What are the key properties of (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one?

(8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one has a molecular weight of 721.93 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one is sourced from PubChem (CID 176971392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).