3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid

C21H29N3O3 — CID 57282907

IUPAC3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)C2=CCCCC2)cc1
InChIInChI=1S/C21H29N3O3/c22-21(23)17-12-10-15(11-13-17)6-4-5-9-19(25)24-18(14-20(26)27)16-7-2-1-3-8-16/h7,10-13,18H,1-6,8-9,14H2,(H3,22,23)(H,24,25)(H,26,27)
InChIKeyNQKFEDLARBMLIG-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.14
Rot. Bonds10

About 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid

3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid (PubChem CID 57282907) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid
PubChem CID57282907
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)C2=CCCCC2)cc1
InChIInChI=1S/C21H29N3O3/c22-21(23)17-12-10-15(11-13-17)6-4-5-9-19(25)24-18(14-20(26)27)16-7-2-1-3-8-16/h7,10-13,18H,1-6,8-9,14H2,(H3,22,23)(H,24,25)(H,26,27)
InChIKeyNQKFEDLARBMLIG-UHFFFAOYSA-N
XLogP3.14
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 19757362
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
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
5-(4-carbamimidoylphenyl)-N-(2-oxo-3H-furan-4-yl)pentanamide
CID 19391034
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
CID 19757308
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid?
The IUPAC name of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid (CID 57282907) is 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid.
What is the SMILES notation for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid?
The canonical SMILES for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid is [H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)C2=CCCCC2)cc1.
What is the InChIKey of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid?
The InChIKey is NQKFEDLARBMLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c22-21(23)17-12-10-15(11-13-17)6-4-5-9-19(25)24-18(14-20(26)27)16-7-2-1-3-8-16/h7,10-13,18H,1-6,8-9,14H2,(H3,22,23)(H,24,25)(H,26,27).
What are the key properties of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid?
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 57282907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).