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

C23H28N4O13S — CID 90708732

IUPAC2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide
SMILESCOC(CNCCc1c(O)c(O)c(NC(=O)C(O)(O)c2nc(N)sc2O)c(O)c1O)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O13S/c1-6-9(14(31)18(35)17(34)11(6)28)8(40-2)5-25-4-3-7-12(29)15(32)10(16(33)13(7)30)26-21(37)23(38,39)19-20(36)41-22(24)27-19/h8,25,28-36,38-39H,3-5H2,1-2H3,(H2,24,27)(H,26,37)
InChIKeyPMMKJRMQPJLYAR-UHFFFAOYSA-N
MW600.56 g/mol
LogP-0.32
Rot. Bonds10

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

2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide (PubChem CID 90708732) has the molecular formula C23H28N4O13S and a molecular weight of 600.56 g/mol. Its IUPAC name is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide
PubChem CID90708732
Molecular FormulaC23H28N4O13S
Molecular Weight600.56 g/mol
Exact Mass600.14
IUPAC Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide
SMILESCOC(CNCCc1c(O)c(O)c(NC(=O)C(O)(O)c2nc(N)sc2O)c(O)c1O)c1c(C)c(O)c(O)c(O)c1O
InChIInChI=1S/C23H28N4O13S/c1-6-9(14(31)18(35)17(34)11(6)28)8(40-2)5-25-4-3-7-12(29)15(32)10(16(33)13(7)30)26-21(37)23(38,39)19-20(36)41-22(24)27-19/h8,25,28-36,38-39H,3-5H2,1-2H3,(H2,24,27)(H,26,37)
InChIKeyPMMKJRMQPJLYAR-UHFFFAOYSA-N
XLogP-0.32
TPSA311.80 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.56
LogP ≤ 5-0.32
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide (CID 90708732) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide is COC(CNCCc1c(O)c(O)c(NC(=O)C(O)(O)c2nc(N)sc2O)c(O)c1O)c1c(C)c(O)c(O)c(O)c1O.
What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
The InChIKey is PMMKJRMQPJLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O13S/c1-6-9(14(31)18(35)17(34)11(6)28)8(40-2)5-25-4-3-7-12(29)15(32)10(16(33)13(7)30)26-21(37)23(38,39)19-20(36)41-22(24)27-19/h8,25,28-36,38-39H,3-5H2,1-2H3,(H2,24,27)(H,26,37).
What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide?
2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide has a molecular weight of 600.56 g/mol, XLogP of -0.32, 10 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-2,2-dihydroxy-N-[2,3,5,6-tetrahydroxy-4-[2-[[2-methoxy-2-(2,3,4,5-tetrahydroxy-6-methylphenyl)ethyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 90708732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).