3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid

C18H22N6O5 — CID 11246637

IUPAC3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)NC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C18H22N6O5/c19-14(20)11-1-3-12(4-2-11)24-15(27)18(22-17(24)29)6-9-23(10-7-18)16(28)21-8-5-13(25)26/h1-4H,5-10H2,(H3,19,20)(H,21,28)(H,22,29)(H,25,26)
InChIKeyRMYCOIJZFBFFLU-UHFFFAOYSA-N
MW402.41 g/mol
LogP0.05
Rot. Bonds5

About 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid

3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (PubChem CID 11246637) has the molecular formula C18H22N6O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
PubChem CID11246637
Molecular FormulaC18H22N6O5
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC Name3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)NC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C18H22N6O5/c19-14(20)11-1-3-12(4-2-11)24-15(27)18(22-17(24)29)6-9-23(10-7-18)16(28)21-8-5-13(25)26/h1-4H,5-10H2,(H3,19,20)(H,21,28)(H,22,29)(H,25,26)
InChIKeyRMYCOIJZFBFFLU-UHFFFAOYSA-N
XLogP0.05
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

Orbofiban
CID 178080
3-[[2-(4-Carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
CID 9821600
3-{[2-(4-Carbamimidoyl-phenyl)-3-oxo-2,8-diaza-spiro[4.5]decane-8-carbonyl]-amino}-propionic acid
CID 11234588
(R)-3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spiro[4.5]decane-8-carbonyl]-amino}-butyric acid
CID 11281059
3-{[3-(4-Carbamimidoyl-phenyl)-1-methyl-2-oxo-1,3,8-triaza-spiro[4.5]decane-8-carbonyl]-amino}-propionic acid
CID 11304190
(S)-3-{[3-(4-Carbamimidoyl-phenyl)-1-methyl-2,4-dioxo-1,3,8-triaza-spiro[4.5]decane-8-carbonyl]-amino}-2-(toluene-4-sulfonylamino)-propionic acid
CID 11307791
5-[3-(4-Carbamimidoyl-phenyl)-2,4-dioxo-1,3,8-triaza-spiro[4.5]dec-8-yl]-5-oxo-pentanoic acid
CID 11372991
3-{[3-(4-Carbamimidoyl-phenyl)-1-methyl-2,4-dioxo-1,3,8-triaza-spiro[4.5]decane-8-carbonyl]-amino}-propionic acid
CID 11384491
5-[3-(4-Carbamimidoyl-phenyl)-1-methyl-2,4-dioxo-1,3,8-triaza-spiro[4.5]dec-8-yl]-5-oxo-pentanoic acid
CID 11395891
5-[3-(4-Carbamimidoyl-phenyl)-2-oxo-1,3,8-triaza-spiro[4.5]dec-8-yl]-5-oxo-pentanoic acid
CID 11406569
3-{[2-(4-Carbamimidoyl-phenyl)-1,3-dioxo-2,8-diaza-spiro[4.5]decane-8-carbonyl]-amino}-propionic acid
CID 11441000
5-[3-(4-Carbamimidoyl-phenyl)-1-methyl-2-oxo-1,3,8-triaza-spiro[4.5]dec-8-yl]-5-oxo-pentanoic acid
CID 11452378

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (CID 11246637) is 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)NC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1.
What is the InChIKey of 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The InChIKey is RMYCOIJZFBFFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5/c19-14(20)11-1-3-12(4-2-11)24-15(27)18(22-17(24)29)6-9-23(10-7-18)16(28)21-8-5-13(25)26/h1-4H,5-10H2,(H3,19,20)(H,21,28)(H,22,29)(H,25,26).
What are the key properties of 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid has a molecular weight of 402.41 g/mol, XLogP of 0.05, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11246637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).