(2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide

C34H35N5O5 — CID 52948188

IUPAC(2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide
SMILESCC(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C34H35N5O5/c1-22(23-16-18-26(19-17-23)39-21-25-9-5-6-12-27(25)34(39)43)32(41)37-29(13-3-2-4-15-30(40)38-44)33(42)36-28-14-7-10-24-11-8-20-35-31(24)28/h5-12,14,16-20,22,29,44H,2-4,13,15,21H2,1H3,(H,36,42)(H,37,41)(H,38,40)/t22?,29-/m0/s1
InChIKeyQSCRFRDEFSVLJA-JKDDQTOVSA-N
MW593.68 g/mol
LogP5.08
Rot. Bonds12

About (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide

(2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide (PubChem CID 52948188) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide.

Molecular Properties

Compound Name(2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide
PubChem CID52948188
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name(2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide
SMILESCC(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C34H35N5O5/c1-22(23-16-18-26(19-17-23)39-21-25-9-5-6-12-27(25)34(39)43)32(41)37-29(13-3-2-4-15-30(40)38-44)33(42)36-28-14-7-10-24-11-8-20-35-31(24)28/h5-12,14,16-20,22,29,44H,2-4,13,15,21H2,1H3,(H,36,42)(H,37,41)(H,38,40)/t22?,29-/m0/s1
InChIKeyQSCRFRDEFSVLJA-JKDDQTOVSA-N
XLogP5.08
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-hydroxy-N-[4-[1-oxo-1-(quinolin-8-ylamino)propan-2-yl]phenyl]octanediamide
CID 54674804
2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide
CID 123640053
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
N-(benzenesulfonyl)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanamide
CID 24757472
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylpentanamide
CID 102253770
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
CID 11846431
N-quinolin-8-ylundecanamide
CID 3567928
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]-N-[5-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]propanamide
CID 22971398
4-(6-oxopyridazin-1-yl)-N-quinolin-8-ylbutanamide
CID 132575924
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide
CID 134160206
(2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide
CID 57108241
N-[1-oxo-1-(quinolin-8-ylamino)-6-(sulfamoylamino)hexan-2-yl]quinoline-8-carboxamide
CID 59028912

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide?
The IUPAC name of (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide (CID 52948188) is (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide.
What is the SMILES notation for (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide?
The canonical SMILES for (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide is CC(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide?
The InChIKey is QSCRFRDEFSVLJA-JKDDQTOVSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-22(23-16-18-26(19-17-23)39-21-25-9-5-6-12-27(25)34(39)43)32(41)37-29(13-3-2-4-15-30(40)38-44)33(42)36-28-14-7-10-24-11-8-20-35-31(24)28/h5-12,14,16-20,22,29,44H,2-4,13,15,21H2,1H3,(H,36,42)(H,37,41)(H,38,40)/t22?,29-/m0/s1.
What are the key properties of (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide?
(2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide has a molecular weight of 593.68 g/mol, XLogP of 5.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide is sourced from PubChem (CID 52948188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).