3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C24H30N6O4S — CID 164618071

IUPAC3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C24H30N6O4S/c1-2-34-23(33)18-15-29-20(9-8-16-14-28-19-7-4-3-6-17(16)19)30-22(18)25-11-5-12-26-24(35)27-13-10-21(31)32/h3-4,6-7,14-15,28H,2,5,8-13H2,1H3,(H,31,32)(H,25,29,30)(H2,26,27,35)
InChIKeyQTVOPLNICFPHFV-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.66
Rot. Bonds13

About 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 164618071) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID164618071
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C24H30N6O4S/c1-2-34-23(33)18-15-29-20(9-8-16-14-28-19-7-4-3-6-17(16)19)30-22(18)25-11-5-12-26-24(35)27-13-10-21(31)32/h3-4,6-7,14-15,28H,2,5,8-13H2,1H3,(H,31,32)(H,25,29,30)(H2,26,27,35)
InChIKeyQTVOPLNICFPHFV-UHFFFAOYSA-N
XLogP2.66
TPSA141.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone
CID 1606272
2-((5-(ethoxymethyl)-2-methylpyrimidin-4-yl)amino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 1914803
1-(2,6-dimethyl-1H-indol-3-yl)-2-[[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino]ethanone;hydroiodide
CID 44522028
4-[3-(2-carboxyethylcarbamothioylamino)propylamino]-2-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxylic acid
CID 164621901
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372202
3-[3-[(2-Anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
CID 162372205
3-[3-[[5-Ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372210
US9579320, Example 502
CID 59199494
US9579320, Example 485
CID 59199524
US9579320, Example 444
CID 59199585
US9579320, Example 507
CID 59199675
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306248

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 164618071) is 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is QTVOPLNICFPHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-2-34-23(33)18-15-29-20(9-8-16-14-28-19-7-4-3-6-17(16)19)30-22(18)25-11-5-12-26-24(35)27-13-10-21(31)32/h3-4,6-7,14-15,28H,2,5,8-13H2,1H3,(H,31,32)(H,25,29,30)(H2,26,27,35).
What are the key properties of 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 498.61 g/mol, XLogP of 2.66, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-ethoxycarbonyl-2-[2-(1H-indol-3-yl)ethyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 164618071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).