ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate

C23H30N6O4 — CID 19063158

IUPACethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(Cc1cccnc1)NC(=O)CNC(=O)CC(C/N=C/NN)c1ccccc1
InChIInChI=1S/C23H30N6O4/c1-2-33-23(32)20(11-17-7-6-10-25-13-17)29-22(31)15-27-21(30)12-19(14-26-16-28-24)18-8-4-3-5-9-18/h3-10,13,16,19-20H,2,11-12,14-15,24H2,1H3,(H,26,28)(H,27,30)(H,29,31)
InChIKeyQKGQXRLARSJSCD-UHFFFAOYSA-N
MW454.53 g/mol
LogP0.45
Rot. Bonds13

About ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate

ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 19063158) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID19063158
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Nameethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(Cc1cccnc1)NC(=O)CNC(=O)CC(C/N=C/NN)c1ccccc1
InChIInChI=1S/C23H30N6O4/c1-2-33-23(32)20(11-17-7-6-10-25-13-17)29-22(31)15-27-21(30)12-19(14-26-16-28-24)18-8-4-3-5-9-18/h3-10,13,16,19-20H,2,11-12,14-15,24H2,1H3,(H,26,28)(H,27,30)(H,29,31)
InChIKeyQKGQXRLARSJSCD-UHFFFAOYSA-N
XLogP0.45
TPSA147.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate with MolForge

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Related Compounds

ethyl 2-[[2-[4-(hydrazinylmethylideneamino)butanoylamino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 19063163
3-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 19063161
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl N-[2-(4-methylphenyl)-3-pyridin-3-ylpropyl]carbamate
CID 110361056
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
N-[2-(4-methylphenyl)-3-pyridin-3-ylpropyl]propanamide
CID 110361050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate (CID 19063158) is ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate is CCOC(=O)C(Cc1cccnc1)NC(=O)CNC(=O)CC(C/N=C/NN)c1ccccc1.
What is the InChIKey of ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is QKGQXRLARSJSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-2-33-23(32)20(11-17-7-6-10-25-13-17)29-22(31)15-27-21(30)12-19(14-26-16-28-24)18-8-4-3-5-9-18/h3-10,13,16,19-20H,2,11-12,14-15,24H2,1H3,(H,26,28)(H,27,30)(H,29,31).
What are the key properties of ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 454.53 g/mol, XLogP of 0.45, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-(hydrazinylmethylideneamino)-3-phenylbutanoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 19063158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).