3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid

C25H26N4O5S — CID 18989285

IUPAC3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)O)N2CCCC(NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C25H26N4O5S/c26-23(27)18-9-7-16(8-10-18)14-22(25(31)32)29-13-3-6-21(24(29)30)28-35(33,34)20-12-11-17-4-1-2-5-19(17)15-20/h1-2,4-5,7-12,15,21-22,28H,3,6,13-14H2,(H3,26,27)(H,31,32)
InChIKeyLYJVBJFSYBQBAY-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.09
Rot. Bonds8

About 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid

3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid (PubChem CID 18989285) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
PubChem CID18989285
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)O)N2CCCC(NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C25H26N4O5S/c26-23(27)18-9-7-16(8-10-18)14-22(25(31)32)29-13-3-6-21(24(29)30)28-35(33,34)20-12-11-17-4-1-2-5-19(17)15-20/h1-2,4-5,7-12,15,21-22,28H,3,6,13-14H2,(H3,26,27)(H,31,32)
InChIKeyLYJVBJFSYBQBAY-UHFFFAOYSA-N
XLogP2.09
TPSA153.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate
CID 18989338
4-[2-[3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 18989287
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
1-[2-(4-carbamimidoylphenyl)-1-carboxyethyl]-3-[(6,7-dimethoxynaphthalen-2-yl)-sulfinatoamino]-2-oxopiperidine
CID 57003092
N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide
CID 102304009
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
CID 71482840
(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
CID 54106409

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid?
The IUPAC name of 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid (CID 18989285) is 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(CC(C(=O)O)N2CCCC(NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1.
What is the InChIKey of 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid?
The InChIKey is LYJVBJFSYBQBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c26-23(27)18-9-7-16(8-10-18)14-22(25(31)32)29-13-3-6-21(24(29)30)28-35(33,34)20-12-11-17-4-1-2-5-19(17)15-20/h1-2,4-5,7-12,15,21-22,28H,3,6,13-14H2,(H3,26,27)(H,31,32).
What are the key properties of 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid?
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid has a molecular weight of 494.57 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid is sourced from PubChem (CID 18989285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).