ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate

C23H29N3O3 — CID 19757290

IUPACethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C23H29N3O3/c1-2-29-22(28)16-20(18-9-4-3-5-10-18)26-21(27)11-7-6-8-17-12-14-19(15-13-17)23(24)25/h3-5,9-10,12-15,20H,2,6-8,11,16H2,1H3,(H3,24,25)(H,26,27)
InChIKeyQTTZVFKSSGRSCC-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.49
Rot. Bonds11

About ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate

ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate (PubChem CID 19757290) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
PubChem CID19757290
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C23H29N3O3/c1-2-29-22(28)16-20(18-9-4-3-5-10-18)26-21(27)11-7-6-8-17-12-14-19(15-13-17)23(24)25/h3-5,9-10,12-15,20H,2,6-8,11,16H2,1H3,(H3,24,25)(H,26,27)
InChIKeyQTTZVFKSSGRSCC-UHFFFAOYSA-N
XLogP3.49
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 19757362
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
CID 19757308
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid
CID 57282907
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
CID 19757318
ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 10791332
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 15391507
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
CID 19431773

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate (CID 19757290) is ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate is [H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)OCC)c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate?
The InChIKey is QTTZVFKSSGRSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-2-29-22(28)16-20(18-9-4-3-5-10-18)26-21(27)11-7-6-8-17-12-14-19(15-13-17)23(24)25/h3-5,9-10,12-15,20H,2,6-8,11,16H2,1H3,(H3,24,25)(H,26,27).
What are the key properties of ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate?
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate has a molecular weight of 395.50 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 19757290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).