ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide

C24H33IN4O6S — CID 67661110

IUPACethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(CCCCC(=O)NC[C@H](NS(=O)(=O)c2ccc(OC)cc2)C(=O)OCC)cc1
InChIInChI=1S/C24H32N4O6S.HI/c1-3-34-24(30)21(28-35(31,32)20-14-12-19(33-2)13-15-20)16-27-22(29)7-5-4-6-17-8-10-18(11-9-17)23(25)26;/h8-15,21,28H,3-7,16H2,1-2H3,(H3,25,26)(H,27,29);1H/t21-;/m0./s1
InChIKeyDHYBIIWNMGRJCE-BOXHHOBZSA-N
MW632.52 g/mol
LogP2.34
Rot. Bonds14

About ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide

ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide (PubChem CID 67661110) has the molecular formula C24H33IN4O6S and a molecular weight of 632.52 g/mol. Its IUPAC name is ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide.

Molecular Properties

Compound Nameethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide
PubChem CID67661110
Molecular FormulaC24H33IN4O6S
Molecular Weight632.52 g/mol
Exact Mass632.12
IUPAC Nameethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide
SMILESI.[H]/N=C(\N)c1ccc(CCCCC(=O)NC[C@H](NS(=O)(=O)c2ccc(OC)cc2)C(=O)OCC)cc1
InChIInChI=1S/C24H32N4O6S.HI/c1-3-34-24(30)21(28-35(31,32)20-14-12-19(33-2)13-15-20)16-27-22(29)7-5-4-6-17-8-10-18(11-9-17)23(25)26;/h8-15,21,28H,3-7,16H2,1-2H3,(H3,25,26)(H,27,29);1H/t21-;/m0./s1
InChIKeyDHYBIIWNMGRJCE-BOXHHOBZSA-N
XLogP2.34
TPSA160.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.52
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'iodine', 'substructure': 'N/A'}

Analyze ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide with MolForge

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Related Compounds

[(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 57080925
ethyl (2S)-2-[[3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-methoxyphenyl]sulfonylamino]propanoate
CID 139682592
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
CID 18794162
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
5-(4-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 110297842
2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
CID 5007632
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-(2,4-dimethoxyphenyl)propanoic acid
CID 19757362
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-(4-methylphenyl)sulfonylbutanoic acid
CID 19431773
butane;N-[(4-carbamimidoylphenyl)methyl]-1-[4-(ethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxobutanoyl]pyrrolidine-2-carboxamide;ethane;2-ethoxypropane
CID 144902448
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide?
The IUPAC name of ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide (CID 67661110) is ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide.
What is the SMILES notation for ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide?
The canonical SMILES for ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide is I.[H]/N=C(\N)c1ccc(CCCCC(=O)NC[C@H](NS(=O)(=O)c2ccc(OC)cc2)C(=O)OCC)cc1.
What is the InChIKey of ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide?
The InChIKey is DHYBIIWNMGRJCE-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H32N4O6S.HI/c1-3-34-24(30)21(28-35(31,32)20-14-12-19(33-2)13-15-20)16-27-22(29)7-5-4-6-17-8-10-18(11-9-17)23(25)26;/h8-15,21,28H,3-7,16H2,1-2H3,(H3,25,26)(H,27,29);1H/t21-;/m0./s1.
What are the key properties of ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide?
ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide has a molecular weight of 632.52 g/mol, XLogP of 2.34, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide is sourced from PubChem (CID 67661110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).