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

C19H25N5O4 — CID 11406569

IUPAC5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(C(=O)CCCC(=O)O)CC3)NC2=O)cc1
InChIInChI=1S/C19H25N5O4/c20-17(21)13-4-6-14(7-5-13)24-12-19(22-18(24)28)8-10-23(11-9-19)15(25)2-1-3-16(26)27/h4-7H,1-3,8-12H2,(H3,20,21)(H,22,28)(H,26,27)
InChIKeyMZJWEELKNICQMQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.12
Rot. Bonds6

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

5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (PubChem CID 11406569) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
PubChem CID11406569
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(C(=O)CCCC(=O)O)CC3)NC2=O)cc1
InChIInChI=1S/C19H25N5O4/c20-17(21)13-4-6-14(7-5-13)24-12-19(22-18(24)28)8-10-23(11-9-19)15(25)2-1-3-16(26)27/h4-7H,1-3,8-12H2,(H3,20,21)(H,22,28)(H,26,27)
InChIKeyMZJWEELKNICQMQ-UHFFFAOYSA-N
XLogP1.12
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.12
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 5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (CID 11406569) is 5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(N2CC3(CCN(C(=O)CCCC(=O)O)CC3)NC2=O)cc1.
What is the InChIKey of 5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The InChIKey is MZJWEELKNICQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c20-17(21)13-4-6-14(7-5-13)24-12-19(22-18(24)28)8-10-23(11-9-19)15(25)2-1-3-16(26)27/h4-7H,1-3,8-12H2,(H3,20,21)(H,22,28)(H,26,27).
What are the key properties of 5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid has a molecular weight of 387.44 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carbamimidoylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11406569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).