(4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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

C40H45N7O4S — CID 176970723

About (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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

(4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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 176970723) has the molecular formula C40H45N7O4S and a molecular weight of 719.91 g/mol. Its IUPAC name is (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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: (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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: 176970723
• Molecular Formula: C40H45N7O4S
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.33
• IUPAC Name: (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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)N1[C@H](c3cnc4cc(C(C)(C)C)n(C)c4n3)CCC[C@@H](C3CC3)[C@@H]1CO2
• InChI: InChI=1S/C40H45N7O4S/c1-23-10-7-11-24(2)36(23)29-20-35-44-39(43-29)45-52(49,50)27-13-8-12-26(18-27)38(48)47-32(15-9-14-28(25-16-17-25)33(47)22-51-35)31-21-41-30-19-34(40(3,4)5)46(6)37(30)42-31/h7-8,10-13,18-21,25,28,32-33H,9,14-17,22H2,1-6H3,(H,43,44,45)/t28-,32-,33-/m0/s1
• InChIKey: QUQDNHPTPTYGGQ-RMFXYIPJSA-N
• XLogP: 7.30
• 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	719.91
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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 (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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 176970723) is (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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 (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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 (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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)N1[C@H](c3cnc4cc(C(C)(C)C)n(C)c4n3)CCC[C@@H](C3CC3)[C@@H]1CO2.

What is the InChIKey of (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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 QUQDNHPTPTYGGQ-RMFXYIPJSA-N. The full InChI is InChI=1S/C40H45N7O4S/c1-23-10-7-11-24(2)36(23)29-20-35-44-39(43-29)45-52(49,50)27-13-8-12-26(18-27)38(48)47-32(15-9-14-28(25-16-17-25)33(47)22-51-35)31-21-41-30-19-34(40(3,4)5)46(6)37(30)42-31/h7-8,10-13,18-21,25,28,32-33H,9,14-17,22H2,1-6H3,(H,43,44,45)/t28-,32-,33-/m0/s1.

What are the key properties of (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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?

(4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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 719.91 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-8-cyclopropyl-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 176970723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).