(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

C23H23N3O6S — CID 504870

IUPAC(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
SMILESO=C(O)CC[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)C(=O)NCCC1=CC=CCC1=S
InChIInChI=1S/C23H23N3O6S/c27-17-6-3-5-14-18(28)12-16(25-21(14)17)23(32)26-15(8-9-20(29)30)22(31)24-11-10-13-4-1-2-7-19(13)33/h1-6,12,15,27H,7-11H2,(H,24,31)(H,25,28)(H,26,32)(H,29,30)/t15-/m0/s1
InChIKeyKHULDIPQQGXBCB-HNNXBMFYSA-N
MW469.52 g/mol
LogP1.96
Rot. Bonds9

About (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

(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 (PubChem CID 504870) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID504870
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name(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
SMILESO=C(O)CC[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)C(=O)NCCC1=CC=CCC1=S
InChIInChI=1S/C23H23N3O6S/c27-17-6-3-5-14-18(28)12-16(25-21(14)17)23(32)26-15(8-9-20(29)30)22(31)24-11-10-13-4-1-2-7-19(13)33/h1-6,12,15,27H,7-11H2,(H,24,31)(H,25,28)(H,26,32)(H,29,30)/t15-/m0/s1
InChIKeyKHULDIPQQGXBCB-HNNXBMFYSA-N
XLogP1.96
TPSA148.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-[(4-methylphenyl)-diphenylmethyl]pentanediamide
CID 10169064
[(4S)-5-[2-(2-hydroxybenzoyl)hydrazinyl]-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxopentanoyl] 2-hydroxybenzoate
CID 504843
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid
CID 151134503
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanoic acid
CID 107564052
4-hydroxy-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoic acid
CID 61244394
(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide
CID 11272289
N-(2-hydroxyphenyl)-8-(methanesulfonamido)-4-oxo-1H-quinoline-2-carboxamide
CID 71562973
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
(4R)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoic acid
CID 14720390
2-[(7-hydroxy-2-methyl-1H-indole-3-carbonyl)amino]acetic acid
CID 110835945
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CC[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[nH]1)C(=O)NCCC1=CC=CCC1=S.
What is the InChIKey of (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?
The InChIKey is KHULDIPQQGXBCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c27-17-6-3-5-14-18(28)12-16(25-21(14)17)23(32)26-15(8-9-20(29)30)22(31)24-11-10-13-4-1-2-7-19(13)33/h1-6,12,15,27H,7-11H2,(H,24,31)(H,25,28)(H,26,32)(H,29,30)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.52 g/mol, XLogP of 1.96, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 504870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).