(14R,17R)-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

C30H43N7O4S — CID 139400293

IUPAC(14R,17R)-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
SMILESC[C@@H]1CC[C@H]2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2
InChIInChI=1S/C30H43N7O4S/c1-20-10-11-21-18-30(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/h7-9,12-13,20-21H,10-11,14-19H2,1-6H3,(H,31,32)(H,34,38)/t20-,21-/m1/s1
InChIKeyNMDKHIXTJLXVDL-NHCUHLMSSA-N
MW597.79 g/mol
LogP4.47
Rot. Bonds3

About (14R,17R)-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

(14R,17R)-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 139400293) has the molecular formula C30H43N7O4S and a molecular weight of 597.79 g/mol. Its IUPAC name is (14R,17R)-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 Name(14R,17R)-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 CID139400293
Molecular FormulaC30H43N7O4S
Molecular Weight597.79 g/mol
Exact Mass597.31
IUPAC Name(14R,17R)-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
SMILESC[C@@H]1CC[C@H]2CN(c3nc(N4CCN(CCC(C)(C)C)C4=O)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2
InChIInChI=1S/C30H43N7O4S/c1-20-10-11-21-18-30(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/h7-9,12-13,20-21H,10-11,14-19H2,1-6H3,(H,31,32)(H,34,38)/t20-,21-/m1/s1
InChIKeyNMDKHIXTJLXVDL-NHCUHLMSSA-N
XLogP4.47
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.79
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (14R,17R)-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 (14R,17R)-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 (14R,17R)-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 139400293) is (14R,17R)-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 (14R,17R)-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 (14R,17R)-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 C[C@@H]1CC[C@H]2CN(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 (14R,17R)-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 NMDKHIXTJLXVDL-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H43N7O4S/c1-20-10-11-21-18-30(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/h7-9,12-13,20-21H,10-11,14-19H2,1-6H3,(H,31,32)(H,34,38)/t20-,21-/m1/s1.
What are the key properties of (14R,17R)-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?
(14R,17R)-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 597.79 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,17R)-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 139400293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).