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

C20H27N5O4 — CID 11452378

IUPAC5-[3-(4-carbamimidoylphenyl)-1-methyl-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)N(C)C2=O)cc1
InChIInChI=1S/C20H27N5O4/c1-23-19(29)25(15-7-5-14(6-8-15)18(21)22)13-20(23)9-11-24(12-10-20)16(26)3-2-4-17(27)28/h5-8H,2-4,9-13H2,1H3,(H3,21,22)(H,27,28)
InChIKeyALZYESKCCHRBMY-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.46
Rot. Bonds6

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

5-[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (PubChem CID 11452378) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
PubChem CID11452378
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name5-[3-(4-carbamimidoylphenyl)-1-methyl-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)N(C)C2=O)cc1
InChIInChI=1S/C20H27N5O4/c1-23-19(29)25(15-7-5-14(6-8-15)18(21)22)13-20(23)9-11-24(12-10-20)16(26)3-2-4-17(27)28/h5-8H,2-4,9-13H2,1H3,(H3,21,22)(H,27,28)
InChIKeyALZYESKCCHRBMY-UHFFFAOYSA-N
XLogP1.46
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.46
H-Bond Donors ≤ 53
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)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid (CID 11452378) is 5-[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-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-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(4-carbamimidoylphenyl)-1-methyl-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)N(C)C2=O)cc1.
What is the InChIKey of 5-[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
The InChIKey is ALZYESKCCHRBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-23-19(29)25(15-7-5-14(6-8-15)18(21)22)13-20(23)9-11-24(12-10-20)16(26)3-2-4-17(27)28/h5-8H,2-4,9-13H2,1H3,(H3,21,22)(H,27,28).
What are the key properties of 5-[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid?
5-[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid has a molecular weight of 401.47 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid is sourced from PubChem (CID 11452378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).