5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid

C32H42N4O10S — CID 10233543

IUPAC5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid
SMILESCNC(=O)C(Cc1ccc(OCCCCCS(=O)(=O)O)cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIInChI=1S/C32H42N4O10S/c1-20(2)17-25(26(29(38)35-42)19-36-31(40)23-9-5-6-10-24(23)32(36)41)28(37)34-27(30(39)33-3)18-21-11-13-22(14-12-21)46-15-7-4-8-16-47(43,44)45/h5-6,9-14,20,25-27,42H,4,7-8,15-19H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,43,44,45)
InChIKeyHPDLFYHXIJMRDY-UHFFFAOYSA-N
MW674.77 g/mol
LogP1.98
Rot. Bonds18

About 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid

5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid (PubChem CID 10233543) has the molecular formula C32H42N4O10S and a molecular weight of 674.77 g/mol. Its IUPAC name is 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid.

Molecular Properties

Compound Name5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid
PubChem CID10233543
Molecular FormulaC32H42N4O10S
Molecular Weight674.77 g/mol
Exact Mass674.26
IUPAC Name5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid
SMILESCNC(=O)C(Cc1ccc(OCCCCCS(=O)(=O)O)cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIInChI=1S/C32H42N4O10S/c1-20(2)17-25(26(29(38)35-42)19-36-31(40)23-9-5-6-10-24(23)32(36)41)28(37)34-27(30(39)33-3)18-21-11-13-22(14-12-21)46-15-7-4-8-16-47(43,44)45/h5-6,9-14,20,25-27,42H,4,7-8,15-19H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,43,44,45)
InChIKeyHPDLFYHXIJMRDY-UHFFFAOYSA-N
XLogP1.98
TPSA208.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.77
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid with MolForge

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Related Compounds

4-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]butane-1-sulfonic acid
CID 10283184
2-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]ethanesulfonic acid
CID 10304739
sodium 3-[4-[(2R)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]propane-1-sulfonate
CID 58582914
[[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid
CID 58582917
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide
CID 142263237
(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 70080497
(2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 70222259
(2R)-4-(1,3-dioxo-5-propoxyisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
CID 10438212
(2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hydroxy-5-methyl-3-(morpholine-4-carbonyl)hexanamide
CID 142170821
cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate
CID 23664366
(2S)-2-[[(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butylsulfonylamino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 70080057
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45377045

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid?
The IUPAC name of 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid (CID 10233543) is 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid.
What is the SMILES notation for 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid?
The canonical SMILES for 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid is CNC(=O)C(Cc1ccc(OCCCCCS(=O)(=O)O)cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO.
What is the InChIKey of 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid?
The InChIKey is HPDLFYHXIJMRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O10S/c1-20(2)17-25(26(29(38)35-42)19-36-31(40)23-9-5-6-10-24(23)32(36)41)28(37)34-27(30(39)33-3)18-21-11-13-22(14-12-21)46-15-7-4-8-16-47(43,44)45/h5-6,9-14,20,25-27,42H,4,7-8,15-19H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,43,44,45).
What are the key properties of 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid?
5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid has a molecular weight of 674.77 g/mol, XLogP of 1.98, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]pentane-1-sulfonic acid is sourced from PubChem (CID 10233543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).