8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one

C29H45N7O4S — CID 139428791

IUPAC8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one
SMILESCCC(C)(C)N1CNCCCCn2ccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCC(CCC(C)(C)C)C3=O)nc21
InChIInChI=1S/C29H45N7O4S/c1-7-29(5,6)36-20-30-16-8-9-17-34-18-14-24(32-34)41(39,40)33-26(37)22-10-11-23(31-25(22)36)35-19-13-21(27(35)38)12-15-28(2,3)4/h10-11,14,18,21,30H,7-9,12-13,15-17,19-20H2,1-6H3,(H,33,37)
InChIKeyJSZRQLVEEKATTH-UHFFFAOYSA-N
MW587.79 g/mol
LogP3.91
Rot. Bonds5

About 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one

8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one (PubChem CID 139428791) has the molecular formula C29H45N7O4S and a molecular weight of 587.79 g/mol. Its IUPAC name is 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one.

Molecular Properties

Compound Name8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one
PubChem CID139428791
Molecular FormulaC29H45N7O4S
Molecular Weight587.79 g/mol
Exact Mass587.33
IUPAC Name8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one
SMILESCCC(C)(C)N1CNCCCCn2ccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCC(CCC(C)(C)C)C3=O)nc21
InChIInChI=1S/C29H45N7O4S/c1-7-29(5,6)36-20-30-16-8-9-17-34-18-14-24(32-34)41(39,40)33-26(37)22-10-11-23(31-25(22)36)35-19-13-21(27(35)38)12-15-28(2,3)4/h10-11,14,18,21,30H,7-9,12-13,15-17,19-20H2,1-6H3,(H,33,37)
InChIKeyJSZRQLVEEKATTH-UHFFFAOYSA-N
XLogP3.91
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.79
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one?
The IUPAC name of 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one (CID 139428791) is 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one.
What is the SMILES notation for 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one?
The canonical SMILES for 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one is CCC(C)(C)N1CNCCCCn2ccc(n2)S(=O)(=O)NC(=O)c2ccc(N3CCC(CCC(C)(C)C)C3=O)nc21.
What is the InChIKey of 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one?
The InChIKey is JSZRQLVEEKATTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O4S/c1-7-29(5,6)36-20-30-16-8-9-17-34-18-14-24(32-34)41(39,40)33-26(37)22-10-11-23(31-25(22)36)35-19-13-21(27(35)38)12-15-28(2,3)4/h10-11,14,18,21,30H,7-9,12-13,15-17,19-20H2,1-6H3,(H,33,37).
What are the key properties of 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one?
8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one has a molecular weight of 587.79 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-11-(2-methylbutan-2-yl)-2,2-dioxo-2λ6-thia-3,9,11,13,18,21-hexazatricyclo[16.2.1.05,10]henicosa-1(21),5(10),6,8,19-pentaen-4-one is sourced from PubChem (CID 139428791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).