8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C90H129N21O12S3 — CID 158971059

IUPAC8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1CCC2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC1CCC2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC1CCC2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2
InChIInChI=1S/3C30H43N7O4S/c3*1-20-10-11-21-18-30(5,6)37(19-21)26-22(27(38)34-42(40,41)25-9-7-8-23(31-20)32-25)12-13-24(33-26)36-17-16-35(28(36)39)15-14-29(2,3)4/h3*7-9,12-13,20-21H,10-11,14-19H2,1-6H3,(H,31,32)(H,34,38)
InChIKeyJNVBNKODPMQMTM-UHFFFAOYSA-N
MW1793.36 g/mol
LogP13.42
Rot. Bonds9

About 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 158971059) has the molecular formula C90H129N21O12S3 and a molecular weight of 1793.36 g/mol. Its IUPAC name is 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID158971059
Molecular FormulaC90H129N21O12S3
Molecular Weight1793.36 g/mol
Exact Mass1791.93
IUPAC Name8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC1CCC2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC1CCC2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC1CCC2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2
InChIInChI=1S/3C30H43N7O4S/c3*1-20-10-11-21-18-30(5,6)37(19-21)26-22(27(38)34-42(40,41)25-9-7-8-23(31-20)32-25)12-13-24(33-26)36-17-16-35(28(36)39)15-14-29(2,3)4/h3*7-9,12-13,20-21H,10-11,14-19H2,1-6H3,(H,31,32)(H,34,38)
InChIKeyJNVBNKODPMQMTM-UHFFFAOYSA-N
XLogP13.42
TPSA383.52 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001793.36
LogP ≤ 513.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 158971059) is 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1CCC2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC1CCC2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.CC1CCC2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.
What is the InChIKey of 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is JNVBNKODPMQMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H43N7O4S/c3*1-20-10-11-21-18-30(5,6)37(19-21)26-22(27(38)34-42(40,41)25-9-7-8-23(31-20)32-25)12-13-24(33-26)36-17-16-35(28(36)39)15-14-29(2,3)4/h3*7-9,12-13,20-21H,10-11,14-19H2,1-6H3,(H,31,32)(H,34,38).
What are the key properties of 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 1793.36 g/mol, XLogP of 13.42, 9 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 158971059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).