2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide

C23H28N4O14S — CID 90882009

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESCOC(c1c(C)c(O)c(O)c(O)c1O)C(O)(O)NCCc1c(O)c(O)c(NC(=O)C(O)(O)c2csc(N)n2)c(O)c1O
InChIInChI=1S/C23H28N4O14S/c1-6-9(14(31)18(35)17(34)11(6)28)19(41-2)23(39,40)25-4-3-7-12(29)15(32)10(16(33)13(7)30)27-20(36)22(37,38)8-5-42-21(24)26-8/h5,19,25,28-35,37-40H,3-4H2,1-2H3,(H2,24,26)(H,27,36)
InChIKeyLCLVDIVCZCCXEG-UHFFFAOYSA-N
MW616.56 g/mol
LogP-1.39
Rot. Bonds10

About 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (PubChem CID 90882009) has the molecular formula C23H28N4O14S and a molecular weight of 616.56 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
PubChem CID90882009
Molecular FormulaC23H28N4O14S
Molecular Weight616.56 g/mol
Exact Mass616.13
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESCOC(c1c(C)c(O)c(O)c(O)c1O)C(O)(O)NCCc1c(O)c(O)c(NC(=O)C(O)(O)c2csc(N)n2)c(O)c1O
InChIInChI=1S/C23H28N4O14S/c1-6-9(14(31)18(35)17(34)11(6)28)19(41-2)23(39,40)25-4-3-7-12(29)15(32)10(16(33)13(7)30)27-20(36)22(37,38)8-5-42-21(24)26-8/h5,19,25,28-35,37-40H,3-4H2,1-2H3,(H2,24,26)(H,27,36)
InChIKeyLCLVDIVCZCCXEG-UHFFFAOYSA-N
XLogP-1.39
TPSA332.03 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 5-1.39
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (CID 90882009) is 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is COC(c1c(C)c(O)c(O)c(O)c1O)C(O)(O)NCCc1c(O)c(O)c(NC(=O)C(O)(O)c2csc(N)n2)c(O)c1O.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The InChIKey is LCLVDIVCZCCXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O14S/c1-6-9(14(31)18(35)17(34)11(6)28)19(41-2)23(39,40)25-4-3-7-12(29)15(32)10(16(33)13(7)30)27-20(36)22(37,38)8-5-42-21(24)26-8/h5,19,25,28-35,37-40H,3-4H2,1-2H3,(H2,24,26)(H,27,36).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide has a molecular weight of 616.56 g/mol, XLogP of -1.39, 10 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is sourced from PubChem (CID 90882009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).