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

C29H36N4O10S — CID 10304739

IUPAC2-[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
SMILESCNC(=O)C(Cc1ccc(OCCS(=O)(=O)O)cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIInChI=1S/C29H36N4O10S/c1-17(2)14-22(23(26(35)32-39)16-33-28(37)20-6-4-5-7-21(20)29(33)38)25(34)31-24(27(36)30-3)15-18-8-10-19(11-9-18)43-12-13-44(40,41)42/h4-11,17,22-24,39H,12-16H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,40,41,42)
InChIKeyCQKZKPWIKOLKNN-UHFFFAOYSA-N
MW632.69 g/mol
LogP0.81
Rot. Bonds15

About 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

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 (PubChem CID 10304739) has the molecular formula C29H36N4O10S and a molecular weight of 632.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID10304739
Molecular FormulaC29H36N4O10S
Molecular Weight632.69 g/mol
Exact Mass632.22
IUPAC Name2-[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
SMILESCNC(=O)C(Cc1ccc(OCCS(=O)(=O)O)cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIInChI=1S/C29H36N4O10S/c1-17(2)14-22(23(26(35)32-39)16-33-28(37)20-6-4-5-7-21(20)29(33)38)25(34)31-24(27(36)30-3)15-18-8-10-19(11-9-18)43-12-13-44(40,41)42/h4-11,17,22-24,39H,12-16H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,40,41,42)
InChIKeyCQKZKPWIKOLKNN-UHFFFAOYSA-N
XLogP0.81
TPSA208.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(Cc1ccc(OCCS(=O)(=O)O)cc1)NC(=O)C(CC(C)C)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO.
What is the InChIKey of 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?
The InChIKey is CQKZKPWIKOLKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O10S/c1-17(2)14-22(23(26(35)32-39)16-33-28(37)20-6-4-5-7-21(20)29(33)38)25(34)31-24(27(36)30-3)15-18-8-10-19(11-9-18)43-12-13-44(40,41)42/h4-11,17,22-24,39H,12-16H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,40,41,42).
What are the key properties of 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?
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 has a molecular weight of 632.69 g/mol, XLogP of 0.81, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10304739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).