3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid

C23H23N5O7 — CID 57242660

IUPAC3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc([C@@]2(C)NC(=O)N(N(C(C)=O)[C@H](CC(=O)O)c3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C23H23N5O7/c1-12(29)27(17(11-18(30)31)14-4-3-5-15(10-14)20(32)33)28-21(34)23(2,26-22(28)35)16-8-6-13(7-9-16)19(24)25/h3-10,17H,11H2,1-2H3,(H3,24,25)(H,26,35)(H,30,31)(H,32,33)/t17-,23-/m1/s1
InChIKeyVVNZCXQTCLNLED-UZUQRXQVSA-N
MW481.47 g/mol
LogP1.42
Rot. Bonds8

About 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid

3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid (PubChem CID 57242660) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid
PubChem CID57242660
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc([C@@]2(C)NC(=O)N(N(C(C)=O)[C@H](CC(=O)O)c3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C23H23N5O7/c1-12(29)27(17(11-18(30)31)14-4-3-5-15(10-14)20(32)33)28-21(34)23(2,26-22(28)35)16-8-6-13(7-9-16)19(24)25/h3-10,17H,11H2,1-2H3,(H3,24,25)(H,26,35)(H,30,31)(H,32,33)/t17-,23-/m1/s1
InChIKeyVVNZCXQTCLNLED-UZUQRXQVSA-N
XLogP1.42
TPSA194.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid?
The IUPAC name of 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid (CID 57242660) is 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid.
What is the SMILES notation for 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid?
The canonical SMILES for 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid is [H]/N=C(\N)c1ccc([C@@]2(C)NC(=O)N(N(C(C)=O)[C@H](CC(=O)O)c3cccc(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid?
The InChIKey is VVNZCXQTCLNLED-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H23N5O7/c1-12(29)27(17(11-18(30)31)14-4-3-5-15(10-14)20(32)33)28-21(34)23(2,26-22(28)35)16-8-6-13(7-9-16)19(24)25/h3-10,17H,11H2,1-2H3,(H3,24,25)(H,26,35)(H,30,31)(H,32,33)/t17-,23-/m1/s1.
What are the key properties of 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid?
3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid has a molecular weight of 481.47 g/mol, XLogP of 1.42, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[acetyl-[(4R)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-carboxyethyl]benzoic acid is sourced from PubChem (CID 57242660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).