(3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide

C21H30N2O7 — CID 163107343

IUPAC(3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide
SMILESCC(=O)NC[C@H](O)[C@H](O)CC(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C21H30N2O7/c1-11(2)7-14(23-19(28)9-16(26)17(27)10-22-12(3)24)18-8-13-5-4-6-15(25)20(13)21(29)30-18/h4-6,11,14,16-18,25-27H,7-10H2,1-3H3,(H,22,24)(H,23,28)/t14-,16+,17-,18-/m0/s1
InChIKeyBAHIFQSMIVWGMK-RANZSIQMSA-N
MW422.48 g/mol
LogP0.25
Rot. Bonds9

About (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide

(3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide (PubChem CID 163107343) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide.

Molecular Properties

Compound Name(3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide
PubChem CID163107343
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name(3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide
SMILESCC(=O)NC[C@H](O)[C@H](O)CC(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C21H30N2O7/c1-11(2)7-14(23-19(28)9-16(26)17(27)10-22-12(3)24)18-8-13-5-4-6-15(25)20(13)21(29)30-18/h4-6,11,14,16-18,25-27H,7-10H2,1-3H3,(H,22,24)(H,23,28)/t14-,16+,17-,18-/m0/s1
InChIKeyBAHIFQSMIVWGMK-RANZSIQMSA-N
XLogP0.25
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide with MolForge

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Related Compounds

4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide
CID 162892929
(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
(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
[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride
CID 85361826
(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-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
(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)-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
[(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
(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid
CID 166624717

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide?
The IUPAC name of (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) is (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide.
What is the SMILES notation for (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide?
The canonical SMILES for (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide is CC(=O)NC[C@H](O)[C@H](O)CC(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide?
The InChIKey is BAHIFQSMIVWGMK-RANZSIQMSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-11(2)7-14(23-19(28)9-16(26)17(27)10-22-12(3)24)18-8-13-5-4-6-15(25)20(13)21(29)30-18/h4-6,11,14,16-18,25-27H,7-10H2,1-3H3,(H,22,24)(H,23,28)/t14-,16+,17-,18-/m0/s1.
What are the key properties of (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide?
(3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide has a molecular weight of 422.48 g/mol, XLogP of 0.25, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide is sourced from PubChem (CID 163107343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).