2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide

C21H24N4O19S — CID 90711624

IUPAC2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESNc1nc(C(O)(O)C(=O)Nc2c(O)c(O)c(C(O)(O)C(O)(O)NC(O)(O)Cc3c(O)c(O)c(O)c(O)c3O)c(O)c2O)c(O)s1
InChIInChI=1S/C21H24N4O19S/c22-17-24-14(15(35)45-17)19(39,40)16(36)23-4-9(30)7(28)3(8(29)10(4)31)20(41,42)21(43,44)25-18(37,38)1-2-5(26)11(32)13(34)12(33)6(2)27/h25-35,37-44H,1H2,(H2,22,24)(H,23,36)
InChIKeyONYHDHYRHVORER-UHFFFAOYSA-N
MW668.50 g/mol
LogP-5.20
Rot. Bonds9

About 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-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-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (PubChem CID 90711624) has the molecular formula C21H24N4O19S and a molecular weight of 668.50 g/mol. Its IUPAC name is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-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-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
PubChem CID90711624
Molecular FormulaC21H24N4O19S
Molecular Weight668.50 g/mol
Exact Mass668.08
IUPAC Name2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide
SMILESNc1nc(C(O)(O)C(=O)Nc2c(O)c(O)c(C(O)(O)C(O)(O)NC(O)(O)Cc3c(O)c(O)c(O)c(O)c3O)c(O)c2O)c(O)s1
InChIInChI=1S/C21H24N4O19S/c22-17-24-14(15(35)45-17)19(39,40)16(36)23-4-9(30)7(28)3(8(29)10(4)31)20(41,42)21(43,44)25-18(37,38)1-2-5(26)11(32)13(34)12(33)6(2)27/h25-35,37-44H,1H2,(H2,22,24)(H,23,36)
InChIKeyONYHDHYRHVORER-UHFFFAOYSA-N
XLogP-5.20
TPSA444.18 Ų
H-Bond Donors21
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.50
LogP ≤ 5-5.20
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1023

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-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-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-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide (CID 90711624) is 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-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-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-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-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is Nc1nc(C(O)(O)C(=O)Nc2c(O)c(O)c(C(O)(O)C(O)(O)NC(O)(O)Cc3c(O)c(O)c(O)c(O)c3O)c(O)c2O)c(O)s1.
What is the InChIKey of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide?
The InChIKey is ONYHDHYRHVORER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O19S/c22-17-24-14(15(35)45-17)19(39,40)16(36)23-4-9(30)7(28)3(8(29)10(4)31)20(41,42)21(43,44)25-18(37,38)1-2-5(26)11(32)13(34)12(33)6(2)27/h25-35,37-44H,1H2,(H2,22,24)(H,23,36).
What are the key properties of 2-(2-amino-5-hydroxy-1,3-thiazol-4-yl)-N-[4-[2-[[1,1-dihydroxy-2-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-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-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide has a molecular weight of 668.50 g/mol, XLogP of -5.20, 9 rotatable bonds, 21 hydrogen bond donors, and 23 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-(2,3,4,5,6-pentahydroxyphenyl)ethyl]amino]-1,1,2,2-tetrahydroxyethyl]-2,3,5,6-tetrahydroxyphenyl]-2,2-dihydroxyacetamide is sourced from PubChem (CID 90711624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).