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

C31H40N4O10S — CID 10283184

IUPAC4-[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
SMILESCNC(=O)C(Cc1ccc(OCCCCS(=O)(=O)O)cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIInChI=1S/C31H40N4O10S/c1-19(2)16-24(25(28(37)34-41)18-35-30(39)22-8-4-5-9-23(22)31(35)40)27(36)33-26(29(38)32-3)17-20-10-12-21(13-11-20)45-14-6-7-15-46(42,43)44/h4-5,8-13,19,24-26,41H,6-7,14-18H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)(H,42,43,44)
InChIKeyVQGLNVCBAVVWJL-UHFFFAOYSA-N
MW660.75 g/mol
LogP1.59
Rot. Bonds17

About 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

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 (PubChem CID 10283184) has the molecular formula C31H40N4O10S and a molecular weight of 660.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID10283184
Molecular FormulaC31H40N4O10S
Molecular Weight660.75 g/mol
Exact Mass660.25
IUPAC Name4-[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
SMILESCNC(=O)C(Cc1ccc(OCCCCS(=O)(=O)O)cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIInChI=1S/C31H40N4O10S/c1-19(2)16-24(25(28(37)34-41)18-35-30(39)22-8-4-5-9-23(22)31(35)40)27(36)33-26(29(38)32-3)17-20-10-12-21(13-11-20)45-14-6-7-15-46(42,43)44/h4-5,8-13,19,24-26,41H,6-7,14-18H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)(H,42,43,44)
InChIKeyVQGLNVCBAVVWJL-UHFFFAOYSA-N
XLogP1.59
TPSA208.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.75
LogP ≤ 51.59
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 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 with MolForge

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Related Compounds

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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(Cc1ccc(OCCCCS(=O)(=O)O)cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO.
What is the InChIKey of 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?
The InChIKey is VQGLNVCBAVVWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O10S/c1-19(2)16-24(25(28(37)34-41)18-35-30(39)22-8-4-5-9-23(22)31(35)40)27(36)33-26(29(38)32-3)17-20-10-12-21(13-11-20)45-14-6-7-15-46(42,43)44/h4-5,8-13,19,24-26,41H,6-7,14-18H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)(H,42,43,44).
What are the key properties of 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?
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 has a molecular weight of 660.75 g/mol, XLogP of 1.59, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10283184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).