2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol

C32H56N6O4S3 — CID 130219244

IUPAC2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol
SMILESCC(C)[C@@H]1N=C(C(C)(C)CCN2CC3=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N3CS2(=O)=O)N2CS(=O)(=O)NCC2=C1C(C)(C)S
InChIInChI=1S/C32H56N6O4S3/c1-20(2)26-25(32(12,13)43)22-16-33-44(39,40)18-37(22)28(35-26)31(10,11)14-15-36-17-23-24(29(4,5)6)21(3)34-27(30(7,8)9)38(23)19-45(36,41)42/h20-21,26,33,43H,14-19H2,1-13H3/t21-,26-/m0/s1
InChIKeyLLOKBRZXXNBGMV-LVXARBLLSA-N
MW685.04 g/mol
LogP5.05
Rot. Bonds6

About 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol

2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol (PubChem CID 130219244) has the molecular formula C32H56N6O4S3 and a molecular weight of 685.04 g/mol. Its IUPAC name is 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol.

Molecular Properties

Compound Name2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol
PubChem CID130219244
Molecular FormulaC32H56N6O4S3
Molecular Weight685.04 g/mol
Exact Mass684.35
IUPAC Name2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol
SMILESCC(C)[C@@H]1N=C(C(C)(C)CCN2CC3=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N3CS2(=O)=O)N2CS(=O)(=O)NCC2=C1C(C)(C)S
InChIInChI=1S/C32H56N6O4S3/c1-20(2)26-25(32(12,13)43)22-16-33-44(39,40)18-37(22)28(35-26)31(10,11)14-15-36-17-23-24(29(4,5)6)21(3)34-27(30(7,8)9)38(23)19-45(36,41)42/h20-21,26,33,43H,14-19H2,1-13H3/t21-,26-/m0/s1
InChIKeyLLOKBRZXXNBGMV-LVXARBLLSA-N
XLogP5.05
TPSA114.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.04
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol with MolForge

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Related Compounds

(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile
CID 130208855
N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide
CID 130208883
N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
CID 130208882
[(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol
CID 130209000
1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid
CID 130208968
(3S)-4-tert-butyl-3-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-3H-pyrido[1,2-c]pyrimidine
CID 130218786
methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate
CID 130208808
2-[[(3S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]amino]ethanol
CID 130218869
3-(2-cyclopropylethyl)-2-propan-2-ylimidazolidin-4-one
CID 83258777
(3-methyloxetan-3-yl)-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)methanone
CID 130208785
6-propan-2-yl-4-(sulfanylmethyl)piperazin-2-one
CID 91163079
4-[2-(4-tert-butylimidazol-1-yl)ethyl]piperidine
CID 82513262

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol?
The IUPAC name of 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol (CID 130219244) is 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol.
What is the SMILES notation for 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol?
The canonical SMILES for 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol is CC(C)[C@@H]1N=C(C(C)(C)CCN2CC3=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N3CS2(=O)=O)N2CS(=O)(=O)NCC2=C1C(C)(C)S.
What is the InChIKey of 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol?
The InChIKey is LLOKBRZXXNBGMV-LVXARBLLSA-N. The full InChI is InChI=1S/C32H56N6O4S3/c1-20(2)26-25(32(12,13)43)22-16-33-44(39,40)18-37(22)28(35-26)31(10,11)14-15-36-17-23-24(29(4,5)6)21(3)34-27(30(7,8)9)38(23)19-45(36,41)42/h20-21,26,33,43H,14-19H2,1-13H3/t21-,26-/m0/s1.
What are the key properties of 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol?
2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol has a molecular weight of 685.04 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-6-[4-[(8S)-6,9-ditert-butyl-8-methyl-3,3-dioxo-4,8-dihydro-1H-pyrimido[6,1-d][1,2,5]thiadiazin-2-yl]-2-methylbutan-2-yl]-3,3-dioxo-8-propan-2-yl-1,2,4,8-tetrahydropyrimido[6,1-d][1,2,5]thiadiazin-9-yl]propane-2-thiol is sourced from PubChem (CID 130219244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).