5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

C20H25N5O5 — CID 11395891

IUPAC5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C20H25N5O5/c1-23-19(30)25(14-7-5-13(6-8-14)17(21)22)18(29)20(23)9-11-24(12-10-20)15(26)3-2-4-16(27)28/h5-8H,2-4,9-12H2,1H3,(H3,21,22)(H,27,28)
InChIKeyVDXLJYFKMUKNFM-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.99
Rot. Bonds6

About 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid

5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (PubChem CID 11395891) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
PubChem CID11395891
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C20H25N5O5/c1-23-19(30)25(14-7-5-13(6-8-14)17(21)22)18(29)20(23)9-11-24(12-10-20)15(26)3-2-4-16(27)28/h5-8H,2-4,9-12H2,1H3,(H3,21,22)(H,27,28)
InChIKeyVDXLJYFKMUKNFM-UHFFFAOYSA-N
XLogP0.99
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.99
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (CID 11395891) is 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1.
What is the InChIKey of 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The InChIKey is VDXLJYFKMUKNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-23-19(30)25(14-7-5-13(6-8-14)17(21)22)18(29)20(23)9-11-24(12-10-20)15(26)3-2-4-16(27)28/h5-8H,2-4,9-12H2,1H3,(H3,21,22)(H,27,28).
What are the key properties of 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid has a molecular weight of 415.45 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11395891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).