ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate

C22H26ClN5O4 — CID 57040009

IUPACethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(CC(=O)NCCC(=O)OCC)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN5O4/c1-2-32-20(30)11-12-26-19(29)13-18(14-3-7-16(23)8-4-14)28-22(31)27-17-9-5-15(6-10-17)21(24)25/h3-10,18H,2,11-13H2,1H3,(H3,24,25)(H,26,29)(H2,27,28,31)
InChIKeyQLLCPHRGCCXTBD-UHFFFAOYSA-N
MW459.93 g/mol
LogP2.95
Rot. Bonds10

About ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate

ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate (PubChem CID 57040009) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate
PubChem CID57040009
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Nameethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(CC(=O)NCCC(=O)OCC)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN5O4/c1-2-32-20(30)11-12-26-19(29)13-18(14-3-7-16(23)8-4-14)28-22(31)27-17-9-5-15(6-10-17)21(24)25/h3-10,18H,2,11-13H2,1H3,(H3,24,25)(H,26,29)(H2,27,28,31)
InChIKeyQLLCPHRGCCXTBD-UHFFFAOYSA-N
XLogP2.95
TPSA146.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
ethyl 3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]propanoyl]amino]-3-pyridin-3-ylpropanoate
CID 54457783
3-(carbamoylamino)-3-(4-chlorophenyl)-N-propylpropanamide
CID 42971295
ethyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 10455388
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 841933
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 50851083
ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate
CID 70074912
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(phenylcarbamoylamino)propanoate
CID 7805573

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate (CID 57040009) is ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate is [H]/N=C(\N)c1ccc(NC(=O)NC(CC(=O)NCCC(=O)OCC)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate?
The InChIKey is QLLCPHRGCCXTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-2-32-20(30)11-12-26-19(29)13-18(14-3-7-16(23)8-4-14)28-22(31)27-17-9-5-15(6-10-17)21(24)25/h3-10,18H,2,11-13H2,1H3,(H3,24,25)(H,26,29)(H2,27,28,31).
What are the key properties of ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate?
ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate has a molecular weight of 459.93 g/mol, XLogP of 2.95, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 57040009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).