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

C23H28N4O17S — CID 90709197

IUPAC2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESCOC(c1c(C)c(O)c(O)c(O)c1O)C(O)(O)NC(O)(O)Cc1c(O)c(O)c(NC(=O)C(O)(O)c2nc(N)sc2O)c(O)c1O
InChIInChI=1S/C23H28N4O17S/c1-4-6(11(31)15(35)14(34)8(4)28)17(44-2)23(42,43)27-21(38,39)3-5-9(29)12(32)7(13(33)10(5)30)25-19(37)22(40,41)16-18(36)45-20(24)26-16/h17,27-36,38-43H,3H2,1-2H3,(H2,24,26)(H,25,37)
InChIKeyBABWOXSFIYTBAW-UHFFFAOYSA-N
MW664.55 g/mol
LogP-3.04
Rot. Bonds10

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

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (PubChem CID 90709197) has the molecular formula C23H28N4O17S and a molecular weight of 664.55 g/mol. Its IUPAC name is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide.

Molecular Properties

Compound Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
PubChem CID90709197
Molecular FormulaC23H28N4O17S
Molecular Weight664.55 g/mol
Exact Mass664.12
IUPAC Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESCOC(c1c(C)c(O)c(O)c(O)c1O)C(O)(O)NC(O)(O)Cc1c(O)c(O)c(NC(=O)C(O)(O)c2nc(N)sc2O)c(O)c1O
InChIInChI=1S/C23H28N4O17S/c1-4-6(11(31)15(35)14(34)8(4)28)17(44-2)23(42,43)27-21(38,39)3-5-9(29)12(32)7(13(33)10(5)30)25-19(37)22(40,41)16-18(36)45-20(24)26-16/h17,27-36,38-43H,3H2,1-2H3,(H2,24,26)(H,25,37)
InChIKeyBABWOXSFIYTBAW-UHFFFAOYSA-N
XLogP-3.04
TPSA392.72 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.55
LogP ≤ 5-3.04
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

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-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (CID 90709197) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide.
What is the SMILES notation for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The canonical SMILES for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is COC(c1c(C)c(O)c(O)c(O)c1O)C(O)(O)NC(O)(O)Cc1c(O)c(O)c(NC(=O)C(O)(O)c2nc(N)sc2O)c(O)c1O.
What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The InChIKey is BABWOXSFIYTBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O17S/c1-4-6(11(31)15(35)14(34)8(4)28)17(44-2)23(42,43)27-21(38,39)3-5-9(29)12(32)7(13(33)10(5)30)25-19(37)22(40,41)16-18(36)45-20(24)26-16/h17,27-36,38-43H,3H2,1-2H3,(H2,24,26)(H,25,37).
What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide has a molecular weight of 664.55 g/mol, XLogP of -3.04, 10 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]-2,2-dihydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is sourced from PubChem (CID 90709197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).