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

C19H26N6O4 — CID 11304190

IUPAC3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(C(=O)NCCC(=O)O)CC3)N(C)C2=O)cc1
InChIInChI=1S/C19H26N6O4/c1-23-18(29)25(14-4-2-13(3-5-14)16(20)21)12-19(23)7-10-24(11-8-19)17(28)22-9-6-15(26)27/h2-5H,6-12H2,1H3,(H3,20,21)(H,22,28)(H,26,27)
InChIKeyCGRDRUHVCGVDIV-UHFFFAOYSA-N
MW402.46 g/mol
LogP0.86
Rot. Bonds5

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

3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (PubChem CID 11304190) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
PubChem CID11304190
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(C(=O)NCCC(=O)O)CC3)N(C)C2=O)cc1
InChIInChI=1S/C19H26N6O4/c1-23-18(29)25(14-4-2-13(3-5-14)16(20)21)12-19(23)7-10-24(11-8-19)17(28)22-9-6-15(26)27/h2-5H,6-12H2,1H3,(H3,20,21)(H,22,28)(H,26,27)
InChIKeyCGRDRUHVCGVDIV-UHFFFAOYSA-N
XLogP0.86
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (CID 11304190) is 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(N2CC3(CCN(C(=O)NCCC(=O)O)CC3)N(C)C2=O)cc1.
What is the InChIKey of 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
The InChIKey is CGRDRUHVCGVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-23-18(29)25(14-4-2-13(3-5-14)16(20)21)12-19(23)7-10-24(11-8-19)17(28)22-9-6-15(26)27/h2-5H,6-12H2,1H3,(H3,20,21)(H,22,28)(H,26,27).
What are the key properties of 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid?
3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid has a molecular weight of 402.46 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11304190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).