3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid

C24H27N5O5 — CID 10837888

IUPAC3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(C2(C)C(=O)N(CC(=O)NC(CC(=O)O)c3ccccc3)C(=O)N2CC)cc1
InChIInChI=1S/C24H27N5O5/c1-3-29-23(34)28(22(33)24(29,2)17-11-9-16(10-12-17)21(25)26)14-19(30)27-18(13-20(31)32)15-7-5-4-6-8-15/h4-12,18H,3,13-14H2,1-2H3,(H3,25,26)(H,27,30)(H,31,32)
InChIKeyZOGXUAUDJURMAM-UHFFFAOYSA-N
MW465.51 g/mol
LogP1.80
Rot. Bonds9

About 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid

3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 10837888) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID10837888
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(C2(C)C(=O)N(CC(=O)NC(CC(=O)O)c3ccccc3)C(=O)N2CC)cc1
InChIInChI=1S/C24H27N5O5/c1-3-29-23(34)28(22(33)24(29,2)17-11-9-16(10-12-17)21(25)26)14-19(30)27-18(13-20(31)32)15-7-5-4-6-8-15/h4-12,18H,3,13-14H2,1-2H3,(H3,25,26)(H,27,30)(H,31,32)
InChIKeyZOGXUAUDJURMAM-UHFFFAOYSA-N
XLogP1.80
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.80
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 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid (CID 10837888) is 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc(C2(C)C(=O)N(CC(=O)NC(CC(=O)O)c3ccccc3)C(=O)N2CC)cc1.
What is the InChIKey of 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZOGXUAUDJURMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-3-29-23(34)28(22(33)24(29,2)17-11-9-16(10-12-17)21(25)26)14-19(30)27-18(13-20(31)32)15-7-5-4-6-8-15/h4-12,18H,3,13-14H2,1-2H3,(H3,25,26)(H,27,30)(H,31,32).
What are the key properties of 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 465.51 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10837888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).