[(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

C26H32N2O10 — CID 162987918

IUPAC[(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
SMILESCC(=O)N[C@@H]1CC(=O)O[C@H]1[C@H](OC(C)=O)C(=O)N[C@@H](CC(C)C)[C@H]1Cc2cccc(OC(C)=O)c2C(=O)O1
InChIInChI=1S/C26H32N2O10/c1-12(2)9-17(20-10-16-7-6-8-19(35-14(4)30)22(16)26(34)37-20)28-25(33)24(36-15(5)31)23-18(27-13(3)29)11-21(32)38-23/h6-8,12,17-18,20,23-24H,9-11H2,1-5H3,(H,27,29)(H,28,33)/t17-,18+,20+,23+,24-/m0/s1
InChIKeyALGDHDLZCBVLPT-ANORAJCXSA-N
MW532.55 g/mol
LogP0.98
Rot. Bonds9

About [(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

[(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 (PubChem CID 162987918) has the molecular formula C26H32N2O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162987918
Molecular FormulaC26H32N2O10
Molecular Weight532.55 g/mol
Exact Mass532.21
IUPAC Name[(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
SMILESCC(=O)N[C@@H]1CC(=O)O[C@H]1[C@H](OC(C)=O)C(=O)N[C@@H](CC(C)C)[C@H]1Cc2cccc(OC(C)=O)c2C(=O)O1
InChIInChI=1S/C26H32N2O10/c1-12(2)9-17(20-10-16-7-6-8-19(35-14(4)30)22(16)26(34)37-20)28-25(33)24(36-15(5)31)23-18(27-13(3)29)11-21(32)38-23/h6-8,12,17-18,20,23-24H,9-11H2,1-5H3,(H,27,29)(H,28,33)/t17-,18+,20+,23+,24-/m0/s1
InChIKeyALGDHDLZCBVLPT-ANORAJCXSA-N
XLogP0.98
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
(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
4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide
CID 162892929
(2S)-N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-2-(10-methylundecanoylamino)pentanediamide
CID 139585001
(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
(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
(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
(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
[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride
CID 85361826
[1-(2,3-dihydro-1-benzofuran-2-yl)-3-methylbutyl]hydrazine
CID 105262824
(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
(4-acetyloxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
CID 139638217

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)N[C@@H]1CC(=O)O[C@H]1[C@H](OC(C)=O)C(=O)N[C@@H](CC(C)C)[C@H]1Cc2cccc(OC(C)=O)c2C(=O)O1.
What is the InChIKey of [(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?
The InChIKey is ALGDHDLZCBVLPT-ANORAJCXSA-N. The full InChI is InChI=1S/C26H32N2O10/c1-12(2)9-17(20-10-16-7-6-8-19(35-14(4)30)22(16)26(34)37-20)28-25(33)24(36-15(5)31)23-18(27-13(3)29)11-21(32)38-23/h6-8,12,17-18,20,23-24H,9-11H2,1-5H3,(H,27,29)(H,28,33)/t17-,18+,20+,23+,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 532.55 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162987918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).