propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate

C25H28N4O5S — CID 10255279

IUPACpropan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)OC(C)C)c1
InChIInChI=1S/C25H28N4O5S/c1-16(2)34-25(31)22(13-17-6-5-9-20(12-17)24(26)27)29-23(30)15-28-35(32,33)21-11-10-18-7-3-4-8-19(18)14-21/h3-12,14,16,22,28H,13,15H2,1-2H3,(H3,26,27)(H,29,30)
InChIKeyCUHLOANZXRXHIF-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.08
Rot. Bonds10

About propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate

propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate (PubChem CID 10255279) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate
PubChem CID10255279
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Namepropan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)OC(C)C)c1
InChIInChI=1S/C25H28N4O5S/c1-16(2)34-25(31)22(13-17-6-5-9-20(12-17)24(26)27)29-23(30)15-28-35(32,33)21-11-10-18-7-3-4-8-19(18)14-21/h3-12,14,16,22,28H,13,15H2,1-2H3,(H3,26,27)(H,29,30)
InChIKeyCUHLOANZXRXHIF-UHFFFAOYSA-N
XLogP2.08
TPSA151.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate
CID 10624948
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide
CID 102304009
1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 67736492
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090
3-[(4-methoxyphenyl)methylsulfamoyl]benzenecarboximidamide;hydrochloride
CID 71456775
(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
CID 54106409
propan-2-yl 3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 156677951
2-[[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]-(piperidine-2-carbonyl)amino]acetic acid;hydrochloride
CID 67736396

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate (CID 10255279) is propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate is [H]/N=C(\N)c1cccc(CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate?
The InChIKey is CUHLOANZXRXHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-16(2)34-25(31)22(13-17-6-5-9-20(12-17)24(26)27)29-23(30)15-28-35(32,33)21-11-10-18-7-3-4-8-19(18)14-21/h3-12,14,16,22,28H,13,15H2,1-2H3,(H3,26,27)(H,29,30).
What are the key properties of propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate?
propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate has a molecular weight of 496.59 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 10255279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).