ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate

C26H31N5O5 — CID 10791332

IUPACethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate
SMILES[H]/N=C(\N)c1ccc(C2(C)C(=O)N(CC(=O)NC(CC(=O)OCC)c3ccccc3)C(=O)N2CC)cc1
InChIInChI=1S/C26H31N5O5/c1-4-31-25(35)30(24(34)26(31,3)19-13-11-18(12-14-19)23(27)28)16-21(32)29-20(15-22(33)36-5-2)17-9-7-6-8-10-17/h6-14,20H,4-5,15-16H2,1-3H3,(H3,27,28)(H,29,32)
InChIKeySCAMAWCVWRAKKI-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.28
Rot. Bonds10

About ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate

ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 10791332) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID10791332
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Nameethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate
SMILES[H]/N=C(\N)c1ccc(C2(C)C(=O)N(CC(=O)NC(CC(=O)OCC)c3ccccc3)C(=O)N2CC)cc1
InChIInChI=1S/C26H31N5O5/c1-4-31-25(35)30(24(34)26(31,3)19-13-11-18(12-14-19)23(27)28)16-21(32)29-20(15-22(33)36-5-2)17-9-7-6-8-10-17/h6-14,20H,4-5,15-16H2,1-3H3,(H3,27,28)(H,29,32)
InChIKeySCAMAWCVWRAKKI-UHFFFAOYSA-N
XLogP2.28
TPSA145.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[3-ethyl-4-(4-methanehydrazonoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 70246788
(3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid
CID 70247709
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 19600585
methyl 2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 57004759
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate
CID 7330971
propan-2-yl 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 46516380
ethyl 3-[[3-[(4-carbamimidoylphenyl)carbamoylamino]-3-(4-chlorophenyl)propanoyl]amino]propanoate
CID 57040009
methyl 3-[[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-methylphenyl)propanoate
CID 55454996
(3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 10554360
(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 59894436

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate (CID 10791332) is ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate is [H]/N=C(\N)c1ccc(C2(C)C(=O)N(CC(=O)NC(CC(=O)OCC)c3ccccc3)C(=O)N2CC)cc1.
What is the InChIKey of ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is SCAMAWCVWRAKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-4-31-25(35)30(24(34)26(31,3)19-13-11-18(12-14-19)23(27)28)16-21(32)29-20(15-22(33)36-5-2)17-9-7-6-8-10-17/h6-14,20H,4-5,15-16H2,1-3H3,(H3,27,28)(H,29,32).
What are the key properties of ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate?
ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 493.56 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10791332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).