3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one

C56H92N4O13S2 — CID 159493405

IUPAC3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESC.CC(C)CC(=O)N1CCSC1=S.CC(C)CC(=O)N[C@H](C(=O)O)C(C)C.COc1cc(CCC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)ccc1O.COc1cc(CCC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)ccc1O
InChIInChI=1S/C19H29NO4.C18H27NO5.C10H19NO3.C8H13NOS2.CH4/c1-12(2)10-18(23)20-19(13(3)4)16(22)9-7-14-6-8-15(21)17(11-14)24-5;1-11(2)18(19-17(23)9-12(3)20)15(22)8-6-13-5-7-14(21)16(10-13)24-4;1-6(2)5-8(12)11-9(7(3)4)10(13)14;1-6(2)5-7(10)9-3-4-12-8(9)11;/h6,8,11-13,19,21H,7,9-10H2,1-5H3,(H,20,23);5,7,10-12,18,20-21H,6,8-9H2,1-4H3,(H,19,23);6-7,9H,5H2,1-4H3,(H,11,12)(H,13,14);6H,3-5H2,1-2H3;1H4/t19-;12?,18-;9-;;/m000../s1
InChIKeyLYMABEYJJXRBDS-BWQPSCFYSA-N
MW1093.50 g/mol
LogP8.69
Rot. Bonds25

About 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one

3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (PubChem CID 159493405) has the molecular formula C56H92N4O13S2 and a molecular weight of 1093.50 g/mol. Its IUPAC name is 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
PubChem CID159493405
Molecular FormulaC56H92N4O13S2
Molecular Weight1093.50 g/mol
Exact Mass1092.61
IUPAC Name3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESC.CC(C)CC(=O)N1CCSC1=S.CC(C)CC(=O)N[C@H](C(=O)O)C(C)C.COc1cc(CCC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)ccc1O.COc1cc(CCC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)ccc1O
InChIInChI=1S/C19H29NO4.C18H27NO5.C10H19NO3.C8H13NOS2.CH4/c1-12(2)10-18(23)20-19(13(3)4)16(22)9-7-14-6-8-15(21)17(11-14)24-5;1-11(2)18(19-17(23)9-12(3)20)15(22)8-6-13-5-7-14(21)16(10-13)24-4;1-6(2)5-8(12)11-9(7(3)4)10(13)14;1-6(2)5-7(10)9-3-4-12-8(9)11;/h6,8,11-13,19,21H,7,9-10H2,1-5H3,(H,20,23);5,7,10-12,18,20-21H,6,8-9H2,1-4H3,(H,19,23);6-7,9H,5H2,1-4H3,(H,11,12)(H,13,14);6H,3-5H2,1-2H3;1H4/t19-;12?,18-;9-;;/m000../s1
InChIKeyLYMABEYJJXRBDS-BWQPSCFYSA-N
XLogP8.69
TPSA258.20 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001093.50
LogP ≤ 58.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one with MolForge

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Related Compounds

3-[3-methoxy-4-(methoxymethoxy)phenyl]-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
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(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-3-methylbutanamide
CID 108549572
CID 175936648
CID 175936648
(2R)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoic acid
CID 119368756
3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one
CID 137344191
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
tert-butyl N-[1-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18412064
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The IUPAC name of 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (CID 159493405) is 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.
What is the SMILES notation for 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The canonical SMILES for 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is C.CC(C)CC(=O)N1CCSC1=S.CC(C)CC(=O)N[C@H](C(=O)O)C(C)C.COc1cc(CCC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)ccc1O.COc1cc(CCC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)ccc1O.
What is the InChIKey of 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The InChIKey is LYMABEYJJXRBDS-BWQPSCFYSA-N. The full InChI is InChI=1S/C19H29NO4.C18H27NO5.C10H19NO3.C8H13NOS2.CH4/c1-12(2)10-18(23)20-19(13(3)4)16(22)9-7-14-6-8-15(21)17(11-14)24-5;1-11(2)18(19-17(23)9-12(3)20)15(22)8-6-13-5-7-14(21)16(10-13)24-4;1-6(2)5-8(12)11-9(7(3)4)10(13)14;1-6(2)5-7(10)9-3-4-12-8(9)11;/h6,8,11-13,19,21H,7,9-10H2,1-5H3,(H,20,23);5,7,10-12,18,20-21H,6,8-9H2,1-4H3,(H,19,23);6-7,9H,5H2,1-4H3,(H,11,12)(H,13,14);6H,3-5H2,1-2H3;1H4/t19-;12?,18-;9-;;/m000../s1.
What are the key properties of 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one has a molecular weight of 1093.50 g/mol, XLogP of 8.69, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]butanamide;N-[(3S)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;methane;(2S)-3-methyl-2-(3-methylbutanoylamino)butanoic acid;3-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is sourced from PubChem (CID 159493405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).