5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid

C25H28N4O6S2 — CID 10165914

IUPAC5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid
SMILESO=C(O)CCCC(=S)N(NC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N4O6S2/c30-20(26-28(18-9-3-1-4-10-18)22(36)13-7-15-24(32)33)17-21(31)27-29(19-11-5-2-6-12-19)23(37)14-8-16-25(34)35/h1-6,9-12H,7-8,13-17H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35)
InChIKeyGOIGVRQQFWCVCO-UHFFFAOYSA-N
MW544.66 g/mol
LogP3.62
Rot. Bonds12

About 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid

5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid (PubChem CID 10165914) has the molecular formula C25H28N4O6S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid.

Molecular Properties

Compound Name5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid
PubChem CID10165914
Molecular FormulaC25H28N4O6S2
Molecular Weight544.66 g/mol
Exact Mass544.15
IUPAC Name5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid
SMILESO=C(O)CCCC(=S)N(NC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N4O6S2/c30-20(26-28(18-9-3-1-4-10-18)22(36)13-7-15-24(32)33)17-21(31)27-29(19-11-5-2-6-12-19)23(37)14-8-16-25(34)35/h1-6,9-12H,7-8,13-17H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35)
InChIKeyGOIGVRQQFWCVCO-UHFFFAOYSA-N
XLogP3.62
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N',3-N'-di(ethanethioyl)-1-N',3-N'-diphenylpropanedihydrazide
CID 10222637
1-N',3-N'-di(ethanethioyl)-2,2-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
CID 10296216
1-N',3-N'-di(pentanethioyl)-1-N',3-N'-diphenylpropanedihydrazide
CID 72163945
1-N',3-N'-di(hexanethioyl)-1-N',3-N'-diphenylpropanedihydrazide
CID 72163946
Adipic acid diphenylhydrazide
CID 129712808
5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid
CID 23599550
7-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-7-sulfanylideneheptanoic acid
CID 60123620
6-(N-anilinoanilino)-6-oxohexanoic acid
CID 68143355
5-(N-anilinoanilino)-5-oxopentanoic acid
CID 68143940
2-[[1-(N-anilinoanilino)-2-methyl-1-oxopropan-2-yl]disulfanyl]-2-methylpropanoic acid
CID 88846094
5-(2,2-Diphenylhydrazinyl)-5-oxopentanoic acid
CID 154425320
5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid
CID 159206548

Frequently Asked Questions

What is the IUPAC name of 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid?
The IUPAC name of 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid (CID 10165914) is 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid.
What is the SMILES notation for 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid?
The canonical SMILES for 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid is O=C(O)CCCC(=S)N(NC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid?
The InChIKey is GOIGVRQQFWCVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S2/c30-20(26-28(18-9-3-1-4-10-18)22(36)13-7-15-24(32)33)17-21(31)27-29(19-11-5-2-6-12-19)23(37)14-8-16-25(34)35/h1-6,9-12H,7-8,13-17H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35).
What are the key properties of 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid?
5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid has a molecular weight of 544.66 g/mol, XLogP of 3.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-[[3-[2-(4-carboxybutanethioyl)-2-phenylhydrazinyl]-3-oxopropanoyl]amino]anilino)-5-sulfanylidenepentanoic acid is sourced from PubChem (CID 10165914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).