(3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one

C38H46N8O6S — CID 167013182

About (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one

(3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one (PubChem CID 167013182) has the molecular formula C38H46N8O6S and a molecular weight of 742.90 g/mol. Its IUPAC name is (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one.

Molecular Properties

• Compound Name: (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
• PubChem CID: 167013182
• Molecular Formula: C38H46N8O6S
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.33
• IUPAC Name: (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)n1)[C@@H]1CN(C(O)OC(C)(C)C)C[C@H]1O2
• InChI: InChI=1S/C38H46N8O6S/c1-23-10-7-11-24(2)34(23)29-17-33-42-36(41-29)43-53(49,50)28-15-8-12-25(16-28)35(47)46(20-26-18-39-19-32(40-26)44(6)27-13-9-14-27)30-21-45(22-31(30)51-33)37(48)52-38(3,4)5/h7-8,10-12,15-19,27,30-31,37,48H,9,13-14,20-22H2,1-6H3,(H,41,42,43)/t30-,31-,37?/m1/s1
• InChIKey: YWJOIULGFRCWNY-WNRZUDLUSA-N
• XLogP: 4.52
• TPSA: 163.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one?

The IUPAC name of (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one (CID 167013182) is (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one.

What is the SMILES notation for (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one?

The canonical SMILES for (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)n1)[C@@H]1CN(C(O)OC(C)(C)C)C[C@H]1O2.

What is the InChIKey of (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one?

The InChIKey is YWJOIULGFRCWNY-WNRZUDLUSA-N. The full InChI is InChI=1S/C38H46N8O6S/c1-23-10-7-11-24(2)34(23)29-17-33-42-36(41-29)43-53(49,50)28-15-8-12-25(16-28)35(47)46(20-26-18-39-19-32(40-26)44(6)27-13-9-14-27)30-21-45(22-31(30)51-33)37(48)52-38(3,4)5/h7-8,10-12,15-19,27,30-31,37,48H,9,13-14,20-22H2,1-6H3,(H,41,42,43)/t30-,31-,37?/m1/s1.

What are the key properties of (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one?

(3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one has a molecular weight of 742.90 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R)-8-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-19-(2,6-dimethylphenyl)-5-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one is sourced from PubChem (CID 167013182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).