3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid

C26H33N3O11 — CID 135292819

IUPAC3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid
SMILESCNC(=O)C(CCC=O)NC(O)c1c(OC(O)(O)c2ccc(C(O)(O)N3CCOCC3)cc2)cccc1C(=O)O
InChIInChI=1S/C26H33N3O11/c1-27-22(31)19(5-3-13-30)28-23(32)21-18(24(33)34)4-2-6-20(21)40-26(37,38)17-9-7-16(8-10-17)25(35,36)29-11-14-39-15-12-29/h2,4,6-10,13,19,23,28,32,35-38H,3,5,11-12,14-15H2,1H3,(H,27,31)(H,33,34)
InChIKeyLUFRCAPIJPKMCG-UHFFFAOYSA-N
MW563.56 g/mol
LogP-1.34
Rot. Bonds13

About 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid

3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid (PubChem CID 135292819) has the molecular formula C26H33N3O11 and a molecular weight of 563.56 g/mol. Its IUPAC name is 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid
PubChem CID135292819
Molecular FormulaC26H33N3O11
Molecular Weight563.56 g/mol
Exact Mass563.21
IUPAC Name3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid
SMILESCNC(=O)C(CCC=O)NC(O)c1c(OC(O)(O)c2ccc(C(O)(O)N3CCOCC3)cc2)cccc1C(=O)O
InChIInChI=1S/C26H33N3O11/c1-27-22(31)19(5-3-13-30)28-23(32)21-18(24(33)34)4-2-6-20(21)40-26(37,38)17-9-7-16(8-10-17)25(35,36)29-11-14-39-15-12-29/h2,4,6-10,13,19,23,28,32,35-38H,3,5,11-12,14-15H2,1H3,(H,27,31)(H,33,34)
InChIKeyLUFRCAPIJPKMCG-UHFFFAOYSA-N
XLogP-1.34
TPSA218.35 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 5-1.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid (CID 135292819) is 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid is CNC(=O)C(CCC=O)NC(O)c1c(OC(O)(O)c2ccc(C(O)(O)N3CCOCC3)cc2)cccc1C(=O)O.
What is the InChIKey of 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid?
The InChIKey is LUFRCAPIJPKMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O11/c1-27-22(31)19(5-3-13-30)28-23(32)21-18(24(33)34)4-2-6-20(21)40-26(37,38)17-9-7-16(8-10-17)25(35,36)29-11-14-39-15-12-29/h2,4,6-10,13,19,23,28,32,35-38H,3,5,11-12,14-15H2,1H3,(H,27,31)(H,33,34).
What are the key properties of 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid?
3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid has a molecular weight of 563.56 g/mol, XLogP of -1.34, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[dihydroxy(morpholin-4-yl)methyl]phenyl]-dihydroxymethoxy]-2-[hydroxy-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 135292819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).