(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide

C22H22N4O7 — CID 504832

IUPAC(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C22H22N4O7/c23-19(31)10-14(21(32)24-7-6-11-4-5-15(27)18(30)8-11)26-22(33)13-9-17(29)12-2-1-3-16(28)20(12)25-13/h1-5,8-9,14,27-28,30H,6-7,10H2,(H2,23,31)(H,24,32)(H,25,29)(H,26,33)/t14-/m0/s1
InChIKeyOXIVRKZLZLFMGQ-AWEZNQCLSA-N
MW454.44 g/mol
LogP-0.02
Rot. Bonds8

About (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide

(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide (PubChem CID 504832) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide
PubChem CID504832
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Name(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C22H22N4O7/c23-19(31)10-14(21(32)24-7-6-11-4-5-15(27)18(30)8-11)26-22(33)13-9-17(29)12-2-1-3-16(28)20(12)25-13/h1-5,8-9,14,27-28,30H,6-7,10H2,(H2,23,31)(H,24,32)(H,25,29)(H,26,33)/t14-/m0/s1
InChIKeyOXIVRKZLZLFMGQ-AWEZNQCLSA-N
XLogP-0.02
TPSA194.84 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 5-0.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide?
The IUPAC name of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide (CID 504832) is (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide.
What is the SMILES notation for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide?
The canonical SMILES for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide is NC(=O)C[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide?
The InChIKey is OXIVRKZLZLFMGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O7/c23-19(31)10-14(21(32)24-7-6-11-4-5-15(27)18(30)8-11)26-22(33)13-9-17(29)12-2-1-3-16(28)20(12)25-13/h1-5,8-9,14,27-28,30H,6-7,10H2,(H2,23,31)(H,24,32)(H,25,29)(H,26,33)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide?
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide has a molecular weight of 454.44 g/mol, XLogP of -0.02, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]butanediamide is sourced from PubChem (CID 504832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).