4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid

C22H25N3O5 — CID 19757354

IUPAC4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H25N3O5/c23-21(24)16-7-5-14(6-8-16)3-1-2-4-19(26)25-18(13-20(27)28)15-9-11-17(12-10-15)22(29)30/h5-12,18H,1-4,13H2,(H3,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyDUAIJQQZNZCFKD-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.71
Rot. Bonds11

About 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid

4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid (PubChem CID 19757354) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
PubChem CID19757354
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H25N3O5/c23-21(24)16-7-5-14(6-8-16)3-1-2-4-19(26)25-18(13-20(27)28)15-9-11-17(12-10-15)22(29)30/h5-12,18H,1-4,13H2,(H3,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyDUAIJQQZNZCFKD-UHFFFAOYSA-N
XLogP2.71
TPSA153.57 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid
CID 57282907
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 19757362
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
CID 19757308
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
CID 19757318
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
CID 19431773
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid
CID 54539852
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid?
The IUPAC name of 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid (CID 19757354) is 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid.
What is the SMILES notation for 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid?
The canonical SMILES for 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid is [H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid?
The InChIKey is DUAIJQQZNZCFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c23-21(24)16-7-5-14(6-8-16)3-1-2-4-19(26)25-18(13-20(27)28)15-9-11-17(12-10-15)22(29)30/h5-12,18H,1-4,13H2,(H3,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid?
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid has a molecular weight of 411.46 g/mol, XLogP of 2.71, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid is sourced from PubChem (CID 19757354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).