2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide

C22H32N2O8 — CID 163053633

IUPAC2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide
SMILESCC(C)CCC1C(=O)OC(C)C(NC(=O)c2cccc(NCO)c2O)C(=O)OC(C)C1O
InChIInChI=1S/C22H32N2O8/c1-11(2)8-9-15-18(26)13(4)32-22(30)17(12(3)31-21(15)29)24-20(28)14-6-5-7-16(19(14)27)23-10-25/h5-7,11-13,15,17-18,23,25-27H,8-10H2,1-4H3,(H,24,28)
InChIKeyITXMHVRDBRPQBN-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.14
Rot. Bonds7

About 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide

2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide (PubChem CID 163053633) has the molecular formula C22H32N2O8 and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide
PubChem CID163053633
Molecular FormulaC22H32N2O8
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Name2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide
SMILESCC(C)CCC1C(=O)OC(C)C(NC(=O)c2cccc(NCO)c2O)C(=O)OC(C)C1O
InChIInChI=1S/C22H32N2O8/c1-11(2)8-9-15-18(26)13(4)32-22(30)17(12(3)31-21(15)29)24-20(28)14-6-5-7-16(19(14)27)23-10-25/h5-7,11-13,15,17-18,23,25-27H,8-10H2,1-4H3,(H,24,28)
InChIKeyITXMHVRDBRPQBN-UHFFFAOYSA-N
XLogP1.14
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate
CID 162906906
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
[(6S,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
CID 89282009
[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
CID 74828640
N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]benzamide
CID 42626283
[(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 42626067
[(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 11755913
[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 86278174
N-[3-[[(2R,6S,7R,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]carbamoyl]-2-hydroxyphenyl]-3-hydroxy-4-methylpyridine-2-carboxamide
CID 59040272
6-[3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl]hexanoic acid
CID 10437835
[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate
CID 10075804
[8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] heptanoate
CID 162896065

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide?
The IUPAC name of 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide (CID 163053633) is 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide.
What is the SMILES notation for 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide?
The canonical SMILES for 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide is CC(C)CCC1C(=O)OC(C)C(NC(=O)c2cccc(NCO)c2O)C(=O)OC(C)C1O.
What is the InChIKey of 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide?
The InChIKey is ITXMHVRDBRPQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O8/c1-11(2)8-9-15-18(26)13(4)32-22(30)17(12(3)31-21(15)29)24-20(28)14-6-5-7-16(19(14)27)23-10-25/h5-7,11-13,15,17-18,23,25-27H,8-10H2,1-4H3,(H,24,28).
What are the key properties of 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide?
2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide has a molecular weight of 452.50 g/mol, XLogP of 1.14, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[7-hydroxy-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-(hydroxymethylamino)benzamide is sourced from PubChem (CID 163053633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).