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

C26H29N5O5 — CID 11386324

IUPAC5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxo-3-phenylpentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)CC(CC(=O)O)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C26H29N5O5/c1-29-25(36)31(20-9-7-18(8-10-20)23(27)28)24(35)26(29)11-13-30(14-12-26)21(32)15-19(16-22(33)34)17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H3,27,28)(H,33,34)
InChIKeyQQPOKGLHLRLFHQ-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.38
Rot. Bonds7

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

5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxo-3-phenylpentanoic acid (PubChem CID 11386324) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 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-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxo-3-phenylpentanoic acid
PubChem CID11386324
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxo-3-phenylpentanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)CC(CC(=O)O)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C26H29N5O5/c1-29-25(36)31(20-9-7-18(8-10-20)23(27)28)24(35)26(29)11-13-30(14-12-26)21(32)15-19(16-22(33)34)17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H3,27,28)(H,33,34)
InChIKeyQQPOKGLHLRLFHQ-UHFFFAOYSA-N
XLogP2.38
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.38
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-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxo-3-phenylpentanoic acid (CID 11386324) is 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxo-3-phenylpentanoic 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-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxo-3-phenylpentanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)CC(CC(=O)O)c4ccccc4)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-oxo-3-phenylpentanoic acid?
The InChIKey is QQPOKGLHLRLFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-29-25(36)31(20-9-7-18(8-10-20)23(27)28)24(35)26(29)11-13-30(14-12-26)21(32)15-19(16-22(33)34)17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H3,27,28)(H,33,34).
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-oxo-3-phenylpentanoic acid?
5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxo-3-phenylpentanoic acid has a molecular weight of 491.55 g/mol, XLogP of 2.38, 7 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-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 11386324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).