4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide

C22H31N3O8 — CID 162892929

IUPAC4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide
SMILESCC(=O)NC(CC(N)=O)C(O)C(O)C(=O)NC(CC(C)C)C1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C22H31N3O8/c1-10(2)7-13(16-8-12-5-4-6-15(27)18(12)22(32)33-16)25-21(31)20(30)19(29)14(9-17(23)28)24-11(3)26/h4-6,10,13-14,16,19-20,27,29-30H,7-9H2,1-3H3,(H2,23,28)(H,24,26)(H,25,31)
InChIKeyJDUNLFCLDFIRFJ-UHFFFAOYSA-N
MW465.50 g/mol
LogP-0.89
Rot. Bonds10

About 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide

4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide (PubChem CID 162892929) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide.

Molecular Properties

Compound Name4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide
PubChem CID162892929
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Name4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide
SMILESCC(=O)NC(CC(N)=O)C(O)C(O)C(=O)NC(CC(C)C)C1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C22H31N3O8/c1-10(2)7-13(16-8-12-5-4-6-15(27)18(12)22(32)33-16)25-21(31)20(30)19(29)14(9-17(23)28)24-11(3)26/h4-6,10,13-14,16,19-20,27,29-30H,7-9H2,1-3H3,(H2,23,28)(H,24,26)(H,25,31)
InChIKeyJDUNLFCLDFIRFJ-UHFFFAOYSA-N
XLogP-0.89
TPSA188.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]hexanediamide
CID 25223631
(2R)-N-[(2S,3S,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1-oxoheptan-4-yl]-2-(5-methylhexanoylamino)butanediamide
CID 53356524
(2S)-2-[(2S,3S)-3-acetamido-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
CID 162889952
(3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide
CID 163107343
(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
CID 163090313
(2S)-2-[(2S,3S,5S,6S)-3-(2-amino-2-oxoethyl)-6-hydroxy-5,6-dimethylmorpholin-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
CID 24905928
(2S)-2-hydroxy-2-[(1S,5R,6S,8S)-8-hydroxy-1,8-dimethyl-3-oxo-7-oxa-2,9-diazabicyclo[3.3.1]nonan-6-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
CID 101439757
[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride
CID 85361826
[(3R)-3-[(1S)-1-[[(2S)-2-[(2R,3R)-3-acetamido-5-oxooxolan-2-yl]-2-acetyloxyacetyl]amino]-3-methylbutyl]-1-oxo-3,4-dihydroisochromen-8-yl] acetate
CID 162987918
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
[1-(2,3-dihydro-1-benzofuran-2-yl)-3-methylbutyl]hydrazine
CID 105262824
N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide
CID 102399129

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide?
The IUPAC name of 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide (CID 162892929) is 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide.
What is the SMILES notation for 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide?
The canonical SMILES for 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide is CC(=O)NC(CC(N)=O)C(O)C(O)C(=O)NC(CC(C)C)C1Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide?
The InChIKey is JDUNLFCLDFIRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O8/c1-10(2)7-13(16-8-12-5-4-6-15(27)18(12)22(32)33-16)25-21(31)20(30)19(29)14(9-17(23)28)24-11(3)26/h4-6,10,13-14,16,19-20,27,29-30H,7-9H2,1-3H3,(H2,23,28)(H,24,26)(H,25,31).
What are the key properties of 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide?
4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide has a molecular weight of 465.50 g/mol, XLogP of -0.89, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide is sourced from PubChem (CID 162892929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).