(5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C41H58N7O5S+ — CID 170755479

IUPAC(5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCCCC[n+]1csc2c(N3C[C@@H](C(=O)N[C@@H]4C(=O)N5CC6(CCOCC6CC6(CC=CCC6)CO[C@@H]4C)C5)C4(CN(C(=O)[C@H]5CC5(C)C)C4)C3)ncnc21
InChIInChI=1S/C41H57N7O5S/c1-5-6-13-45-26-54-32-33(45)42-25-43-34(32)46-17-30(41(21-46)22-47(23-41)36(50)29-16-38(29,3)4)35(49)44-31-27(2)53-24-39(10-8-7-9-11-39)15-28-18-52-14-12-40(28)19-48(20-40)37(31)51/h7-8,25-31H,5-6,9-24H2,1-4H3/p+1/t27-,28?,29-,30+,31+,39?/m1/s1
InChIKeyLZBQTXXULIYPDS-OCJGRKNQSA-O
MW761.03 g/mol
LogP3.97
Rot. Bonds7

About (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 170755479) has the molecular formula C41H58N7O5S+ and a molecular weight of 761.03 g/mol. Its IUPAC name is (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID170755479
Molecular FormulaC41H58N7O5S+
Molecular Weight761.03 g/mol
Exact Mass760.42
IUPAC Name(5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESCCCC[n+]1csc2c(N3C[C@@H](C(=O)N[C@@H]4C(=O)N5CC6(CCOCC6CC6(CC=CCC6)CO[C@@H]4C)C5)C4(CN(C(=O)[C@H]5CC5(C)C)C4)C3)ncnc21
InChIInChI=1S/C41H57N7O5S/c1-5-6-13-45-26-54-32-33(45)42-25-43-34(32)46-17-30(41(21-46)22-47(23-41)36(50)29-16-38(29,3)4)35(49)44-31-27(2)53-24-39(10-8-7-9-11-39)15-28-18-52-14-12-40(28)19-48(20-40)37(31)51/h7-8,25-31H,5-6,9-24H2,1-4H3/p+1/t27-,28?,29-,30+,31+,39?/m1/s1
InChIKeyLZBQTXXULIYPDS-OCJGRKNQSA-O
XLogP3.97
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.03
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 170755479) is (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide is CCCC[n+]1csc2c(N3C[C@@H](C(=O)N[C@@H]4C(=O)N5CC6(CCOCC6CC6(CC=CCC6)CO[C@@H]4C)C5)C4(CN(C(=O)[C@H]5CC5(C)C)C4)C3)ncnc21.
What is the InChIKey of (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is LZBQTXXULIYPDS-OCJGRKNQSA-O. The full InChI is InChI=1S/C41H57N7O5S/c1-5-6-13-45-26-54-32-33(45)42-25-43-34(32)46-17-30(41(21-46)22-47(23-41)36(50)29-16-38(29,3)4)35(49)44-31-27(2)53-24-39(10-8-7-9-11-39)15-28-18-52-14-12-40(28)19-48(20-40)37(31)51/h7-8,25-31H,5-6,9-24H2,1-4H3/p+1/t27-,28?,29-,30+,31+,39?/m1/s1.
What are the key properties of (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 761.03 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(3-butyl-[1,3]thiazolo[4,5-d]pyrimidin-3-ium-7-yl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(11R,12S)-11-methyl-13-oxospiro[4,10-dioxa-14-azatricyclo[12.1.1.01,6]hexadecane-8,4'-cyclohexene]-12-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 170755479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).