[(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate

C29H24N4O10 — CID 504843

IUPAC[(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate
SMILESO=C(CC[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)C(=O)NNC(=O)c1ccccc1O)OC(=O)c1ccccc1O
InChIInChI=1S/C29H24N4O10/c34-20-9-3-1-6-16(20)26(39)32-33-28(41)18(12-13-24(38)43-29(42)17-7-2-4-10-21(17)35)31-27(40)19-14-23(37)15-8-5-11-22(36)25(15)30-19/h1-11,14,18,34-36H,12-13H2,(H,30,37)(H,31,40)(H,32,39)(H,33,41)/t18-/m0/s1
InChIKeyMIPPUQQGTOZOHL-SFHVURJKSA-N
MW588.53 g/mol
LogP1.37
Rot. Bonds8

About [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate

[(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate (PubChem CID 504843) has the molecular formula C29H24N4O10 and a molecular weight of 588.53 g/mol. Its IUPAC name is [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate
PubChem CID504843
Molecular FormulaC29H24N4O10
Molecular Weight588.53 g/mol
Exact Mass588.15
IUPAC Name[(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate
SMILESO=C(CC[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)C(=O)NNC(=O)c1ccccc1O)OC(=O)c1ccccc1O
InChIInChI=1S/C29H24N4O10/c34-20-9-3-1-6-16(20)26(39)32-33-28(41)18(12-13-24(38)43-29(42)17-7-2-4-10-21(17)35)31-27(40)19-14-23(37)15-8-5-11-22(36)25(15)30-19/h1-11,14,18,34-36H,12-13H2,(H,30,37)(H,31,40)(H,32,39)(H,33,41)/t18-/m0/s1
InChIKeyMIPPUQQGTOZOHL-SFHVURJKSA-N
XLogP1.37
TPSA224.22 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 51.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)oxy-4-oxobutanimidoyl] 8-hydroxy-4-oxo-1H-quinoline-2-carboxylate
CID 19094691
(4S)-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxo-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid
CID 504870
(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
CID 10169064
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid
CID 151134503
bis(2-hydroxybenzoyl) pentanedioate
CID 57233739
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
4-hydroxy-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoic acid
CID 61244394
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanoic acid
CID 107564052
(8-hydroxy-4-oxo-1H-quinolin-2-yl) hydrogen carbonate
CID 67177306
2-hydroxy-N'-propanoylbenzohydrazide
CID 15893878
4-[(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylic acid
CID 141217874
N-[(2Z,4Z)-2-aminohepta-2,4,6-trien-3-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
CID 143597076

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate?
The IUPAC name of [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate (CID 504843) is [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate.
What is the SMILES notation for [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate?
The canonical SMILES for [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate is O=C(CC[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)C(=O)NNC(=O)c1ccccc1O)OC(=O)c1ccccc1O.
What is the InChIKey of [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate?
The InChIKey is MIPPUQQGTOZOHL-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24N4O10/c34-20-9-3-1-6-16(20)26(39)32-33-28(41)18(12-13-24(38)43-29(42)17-7-2-4-10-21(17)35)31-27(40)19-14-23(37)15-8-5-11-22(36)25(15)30-19/h1-11,14,18,34-36H,12-13H2,(H,30,37)(H,31,40)(H,32,39)(H,33,41)/t18-/m0/s1.
What are the key properties of [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate?
[(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate has a molecular weight of 588.53 g/mol, XLogP of 1.37, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate is sourced from PubChem (CID 504843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).