ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate

C26H28N6O5 — CID 20745484

IUPACethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccncc2)c1)c1cccnc1
InChIInChI=1S/C26H28N6O5/c1-2-37-24(34)14-22(20-6-4-10-28-16-20)32-23(33)17-29-25(35)19-5-3-7-21(13-19)31-26(36)30-15-18-8-11-27-12-9-18/h3-13,16,22H,2,14-15,17H2,1H3,(H,29,35)(H,32,33)(H2,30,31,36)
InChIKeySDIOFQQTTCNCDX-UHFFFAOYSA-N
MW504.55 g/mol
LogP2.34
Rot. Bonds11

About ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate

ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate (PubChem CID 20745484) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
PubChem CID20745484
Molecular FormulaC26H28N6O5
Molecular Weight504.55 g/mol
Exact Mass504.21
IUPAC Nameethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccncc2)c1)c1cccnc1
InChIInChI=1S/C26H28N6O5/c1-2-37-24(34)14-22(20-6-4-10-28-16-20)32-23(33)17-29-25(35)19-5-3-7-21(13-19)31-26(36)30-15-18-8-11-27-12-9-18/h3-13,16,22H,2,14-15,17H2,1H3,(H,29,35)(H,32,33)(H2,30,31,36)
InChIKeySDIOFQQTTCNCDX-UHFFFAOYSA-N
XLogP2.34
TPSA151.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 70202083
ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 20745446
ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 19357369
ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid
CID 131721680
3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 70202825
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate
CID 70198860
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 20745449
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate (CID 20745484) is ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCc2ccncc2)c1)c1cccnc1.
What is the InChIKey of ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate?
The InChIKey is SDIOFQQTTCNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-2-37-24(34)14-22(20-6-4-10-28-16-20)32-23(33)17-29-25(35)19-5-3-7-21(13-19)31-26(36)30-15-18-8-11-27-12-9-18/h3-13,16,22H,2,14-15,17H2,1H3,(H,29,35)(H,32,33)(H2,30,31,36).
What are the key properties of ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate?
ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 504.55 g/mol, XLogP of 2.34, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 20745484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).