ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate

C21H26N6O5 — CID 70074912

IUPACethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(C)(O)C(=O)NC(CC(=O)OCC)c2cccnc2)cc1
InChIInChI=1S/C21H26N6O5/c1-3-32-17(28)11-16(14-5-4-10-24-12-14)26-19(29)21(2,31)27-20(30)25-15-8-6-13(7-9-15)18(22)23/h4-10,12,16,31H,3,11H2,1-2H3,(H3,22,23)(H,26,29)(H2,25,27,30)
InChIKeyYBECGGPXAYPVPV-UHFFFAOYSA-N
MW442.48 g/mol
LogP1.01
Rot. Bonds9

About ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate

ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 70074912) has the molecular formula C21H26N6O5 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID70074912
Molecular FormulaC21H26N6O5
Molecular Weight442.48 g/mol
Exact Mass442.20
IUPAC Nameethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(C)(O)C(=O)NC(CC(=O)OCC)c2cccnc2)cc1
InChIInChI=1S/C21H26N6O5/c1-3-32-17(28)11-16(14-5-4-10-24-12-14)26-19(29)21(2,31)27-20(30)25-15-8-6-13(7-9-15)18(22)23/h4-10,12,16,31H,3,11H2,1-2H3,(H3,22,23)(H,26,29)(H2,25,27,30)
InChIKeyYBECGGPXAYPVPV-UHFFFAOYSA-N
XLogP1.01
TPSA179.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]propanoyl]amino]-3-pyridin-3-ylpropanoate
CID 54457783
3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 19957604
(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 67839518
(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22851743
(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22851742
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl 3-[[2-[[3-(phenylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 22608684
ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate
CID 57040009
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate
CID 124640185
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
ethyl 3-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate (CID 70074912) is ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate is [H]/N=C(\N)c1ccc(NC(=O)NC(C)(O)C(=O)NC(CC(=O)OCC)c2cccnc2)cc1.
What is the InChIKey of ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is YBECGGPXAYPVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5/c1-3-32-17(28)11-16(14-5-4-10-24-12-14)26-19(29)21(2,31)27-20(30)25-15-8-6-13(7-9-15)18(22)23/h4-10,12,16,31H,3,11H2,1-2H3,(H3,22,23)(H,26,29)(H2,25,27,30).
What are the key properties of ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate?
ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 442.48 g/mol, XLogP of 1.01, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 70074912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).