(8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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

C42H49N7O4S — CID 176970651

About (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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 176970651) has the molecular formula C42H49N7O4S and a molecular weight of 747.97 g/mol. Its IUPAC name is (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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: 176970651
• Molecular Formula: C42H49N7O4S
• Molecular Weight: 747.97 g/mol
• Exact Mass: 747.36
• IUPAC Name: (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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](CC3CCC3)[C@@H]1CO2
• InChI: InChI=1S/C42H49N7O4S/c1-25-11-7-12-26(2)38(25)31-22-37-46-41(45-31)47-54(51,52)30-17-9-16-29(20-30)40(50)49-34(18-10-15-28(35(49)24-53-37)19-27-13-8-14-27)33-23-43-32-21-36(42(3,4)5)48(6)39(32)44-33/h7,9,11-12,16-17,20-23,27-28,34-35H,8,10,13-15,18-19,24H2,1-6H3,(H,45,46,47)/t28-,34?,35-/m0/s1
• InChIKey: YOLORIJUSLFQTK-TZRZUPQNSA-N
• XLogP: 8.08
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.97
LogP ≤ 5	8.08
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)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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 176970651) is (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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](CC3CCC3)[C@@H]1CO2.

What is the InChIKey of (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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 YOLORIJUSLFQTK-TZRZUPQNSA-N. The full InChI is InChI=1S/C42H49N7O4S/c1-25-11-7-12-26(2)38(25)31-22-37-46-41(45-31)47-54(51,52)30-17-9-16-29(20-30)40(50)49-34(18-10-15-28(35(49)24-53-37)19-27-13-8-14-27)33-23-43-32-21-36(42(3,4)5)48(6)39(32)44-33/h7,9,11-12,16-17,20-23,27-28,34-35H,8,10,13-15,18-19,24H2,1-6H3,(H,45,46,47)/t28-,34?,35-/m0/s1.

What are the key properties of (8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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 747.97 g/mol, XLogP of 8.08, 4 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)-8-(cyclobutylmethyl)-14-(2,6-dimethylphenyl)-18,18-dioxo-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 176970651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).