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

C30H37N4NaO10S — CID 58582914

IUPACsodium 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
SMILESCNC(=O)[C@@H](Cc1ccc(OCCCS(=O)(=O)[O-])cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO.[Na+]
InChIInChI=1S/C30H38N4O10S.Na/c1-18(2)15-23(24(27(36)33-40)17-34-29(38)21-7-4-5-8-22(21)30(34)39)26(35)32-25(28(37)31-3)16-19-9-11-20(12-10-19)44-13-6-14-45(41,42)43;/h4-5,7-12,18,23-25,40H,6,13-17H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)(H,41,42,43);/q;+1/p-1/t23?,24?,25-;/m1./s1
InChIKeyIWFBZYGPXFTMBK-CIEVTQHJSA-M
MW668.70 g/mol
LogP-2.14
Rot. Bonds16

About 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

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 (PubChem CID 58582914) has the molecular formula C30H37N4NaO10S and a molecular weight of 668.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 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
PubChem CID58582914
Molecular FormulaC30H37N4NaO10S
Molecular Weight668.70 g/mol
Exact Mass668.21
IUPAC Namesodium 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
SMILESCNC(=O)[C@@H](Cc1ccc(OCCCS(=O)(=O)[O-])cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO.[Na+]
InChIInChI=1S/C30H38N4O10S.Na/c1-18(2)15-23(24(27(36)33-40)17-34-29(38)21-7-4-5-8-22(21)30(34)39)26(35)32-25(28(37)31-3)16-19-9-11-20(12-10-19)44-13-6-14-45(41,42)43;/h4-5,7-12,18,23-25,40H,6,13-17H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)(H,41,42,43);/q;+1/p-1/t23?,24?,25-;/m1./s1
InChIKeyIWFBZYGPXFTMBK-CIEVTQHJSA-M
XLogP-2.14
TPSA211.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.70
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 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 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
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
[[(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
cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate
CID 23664366
(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
sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate
CID 23693616
(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
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide
CID 91930897
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@@H](Cc1ccc(OCCCS(=O)(=O)[O-])cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO.[Na+].
What is the InChIKey of 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?
The InChIKey is IWFBZYGPXFTMBK-CIEVTQHJSA-M. The full InChI is InChI=1S/C30H38N4O10S.Na/c1-18(2)15-23(24(27(36)33-40)17-34-29(38)21-7-4-5-8-22(21)30(34)39)26(35)32-25(28(37)31-3)16-19-9-11-20(12-10-19)44-13-6-14-45(41,42)43;/h4-5,7-12,18,23-25,40H,6,13-17H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)(H,41,42,43);/q;+1/p-1/t23?,24?,25-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 668.70 g/mol, XLogP of -2.14, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58582914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).