3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid

C26H29N3O3 — CID 19757318

IUPAC3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C26H29N3O3/c27-26(28)20-14-12-18(13-15-20)6-1-4-11-24(30)29-22(17-25(31)32)16-21-9-5-8-19-7-2-3-10-23(19)21/h2-3,5,7-10,12-15,22H,1,4,6,11,16-17H2,(H3,27,28)(H,29,30)(H,31,32)
InChIKeyCIQKXRAQACSHHQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.04
Rot. Bonds11

About 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid

3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid (PubChem CID 19757318) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
PubChem CID19757318
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C26H29N3O3/c27-26(28)20-14-12-18(13-15-20)6-1-4-11-24(30)29-22(17-25(31)32)16-21-9-5-8-19-7-2-3-10-23(19)21/h2-3,5,7-10,12-15,22H,1,4,6,11,16-17H2,(H3,27,28)(H,29,30)(H,31,32)
InChIKeyCIQKXRAQACSHHQ-UHFFFAOYSA-N
XLogP4.04
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.04
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'}

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Related Compounds

(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid
CID 54539852
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
CID 19431773
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(cyclohexen-1-yl)propanoic acid
CID 57282907
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
(3R)-3-acetamido-4-naphthalen-1-ylbutanoic acid
CID 166000608
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 19757362
(3S)-3-amino-4-[5-(4-carbamimidoylphenyl)pentanoyl-[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 54183570

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid?
The IUPAC name of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid (CID 19757318) is 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid?
The canonical SMILES for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid is [H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)Cc2cccc3ccccc23)cc1.
What is the InChIKey of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid?
The InChIKey is CIQKXRAQACSHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c27-26(28)20-14-12-18(13-15-20)6-1-4-11-24(30)29-22(17-25(31)32)16-21-9-5-8-19-7-2-3-10-23(19)21/h2-3,5,7-10,12-15,22H,1,4,6,11,16-17H2,(H3,27,28)(H,29,30)(H,31,32).
What are the key properties of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid?
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid has a molecular weight of 431.54 g/mol, XLogP of 4.04, 11 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]-4-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 19757318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).