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

C19H23N5O5 — CID 11372991

IUPAC5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)NC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C19H23N5O5/c20-16(21)12-4-6-13(7-5-12)24-17(28)19(22-18(24)29)8-10-23(11-9-19)14(25)2-1-3-15(26)27/h4-7H,1-3,8-11H2,(H3,20,21)(H,22,29)(H,26,27)
InChIKeyAUZMXIKYJBXAGG-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.64
Rot. Bonds6

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

5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (PubChem CID 11372991) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
PubChem CID11372991
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)NC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C19H23N5O5/c20-16(21)12-4-6-13(7-5-12)24-17(28)19(22-18(24)29)8-10-23(11-9-19)14(25)2-1-3-15(26)27/h4-7H,1-3,8-11H2,(H3,20,21)(H,22,29)(H,26,27)
InChIKeyAUZMXIKYJBXAGG-UHFFFAOYSA-N
XLogP0.64
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.64
H-Bond Donors ≤ 54
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)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (CID 11372991) is 5-[3-(4-carbamimidoylphenyl)-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)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)NC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1.
What is the InChIKey of 5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The InChIKey is AUZMXIKYJBXAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c20-16(21)12-4-6-13(7-5-12)24-17(28)19(22-18(24)29)8-10-23(11-9-19)14(25)2-1-3-15(26)27/h4-7H,1-3,8-11H2,(H3,20,21)(H,22,29)(H,26,27).
What are the key properties of 5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid has a molecular weight of 401.42 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carbamimidoylphenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11372991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).