3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid

C23H29N3O5S — CID 19431773

IUPAC3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H29N3O5S/c1-16-6-12-20(13-7-16)32(30,31)15-19(14-22(28)29)26-21(27)5-3-2-4-17-8-10-18(11-9-17)23(24)25/h6-13,19H,2-5,14-15H2,1H3,(H3,24,25)(H,26,27)(H,28,29)
InChIKeyCDZXHJKCALJUBG-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.43
Rot. Bonds12

About 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid

3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid (PubChem CID 19431773) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
PubChem CID19431773
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
SMILES[H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H29N3O5S/c1-16-6-12-20(13-7-16)32(30,31)15-19(14-22(28)29)26-21(27)5-3-2-4-17-8-10-18(11-9-17)23(24)25/h6-13,19H,2-5,14-15H2,1H3,(H3,24,25)(H,26,27)(H,28,29)
InChIKeyCDZXHJKCALJUBG-UHFFFAOYSA-N
XLogP2.43
TPSA150.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-naphthalen-1-ylbutanoic acid
CID 19757318
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
(3R)-4-(1-benzothiophen-3-yl)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]butanoic acid
CID 54539852
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
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate
CID 86865868
ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide
CID 67661110
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
CID 18386245

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid?
The IUPAC name of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid (CID 19431773) is 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid.
What is the SMILES notation for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid?
The canonical SMILES for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid is [H]/N=C(\N)c1ccc(CCCCC(=O)NC(CC(=O)O)CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid?
The InChIKey is CDZXHJKCALJUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-16-6-12-20(13-7-16)32(30,31)15-19(14-22(28)29)26-21(27)5-3-2-4-17-8-10-18(11-9-17)23(24)25/h6-13,19H,2-5,14-15H2,1H3,(H3,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid?
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid has a molecular weight of 459.57 g/mol, XLogP of 2.43, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid is sourced from PubChem (CID 19431773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).