ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate

C27H30N6O4 — CID 20745446

IUPACethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N/C(N)=N/Cc2ccccc2)c1)c1cccnc1
InChIInChI=1S/C27H30N6O4/c1-2-37-25(35)15-23(21-11-7-13-29-17-21)33-24(34)18-30-26(36)20-10-6-12-22(14-20)32-27(28)31-16-19-8-4-3-5-9-19/h3-14,17,23H,2,15-16,18H2,1H3,(H,30,36)(H,33,34)(H3,28,31,32)
InChIKeyUKAGQAVAAAVQKT-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.55
Rot. Bonds11

About ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate

ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 20745446) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID20745446
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Nameethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N/C(N)=N/Cc2ccccc2)c1)c1cccnc1
InChIInChI=1S/C27H30N6O4/c1-2-37-25(35)15-23(21-11-7-13-29-17-21)33-24(34)18-30-26(36)20-10-6-12-22(14-20)32-27(28)31-16-19-8-4-3-5-9-19/h3-14,17,23H,2,15-16,18H2,1H3,(H,30,36)(H,33,34)(H3,28,31,32)
InChIKeyUKAGQAVAAAVQKT-UHFFFAOYSA-N
XLogP2.55
TPSA147.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate 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-pyridin-3-yl-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 20745484
ethyl 3-[[2-[[3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate;2,2,2-trifluoroacetic acid
CID 131721680
ethyl 3-[[2-[[3-[[N-cyano-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 20745449
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-[(N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 20745476
3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10279857
(3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
CID 69022533
ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 19357369
ethyl 3-(3,5-dichlorophenyl)-3-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoate
CID 70202083
ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate (CID 20745446) is ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(N/C(N)=N/Cc2ccccc2)c1)c1cccnc1.
What is the InChIKey of ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is UKAGQAVAAAVQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-2-37-25(35)15-23(21-11-7-13-29-17-21)33-24(34)18-30-26(36)20-10-6-12-22(14-20)32-27(28)31-16-19-8-4-3-5-9-19/h3-14,17,23H,2,15-16,18H2,1H3,(H,30,36)(H,33,34)(H3,28,31,32).
What are the key properties of ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate?
ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 502.58 g/mol, XLogP of 2.55, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 20745446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).