ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate

C21H25N5O5S2 — CID 10624948

IUPACethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(N)=S)cc2)C(=O)OCC)c1
InChIInChI=1S/C21H25N5O5S2/c1-2-31-21(28)17(11-13-4-3-5-15(10-13)19(22)23)26-18(27)12-25-33(29,30)16-8-6-14(7-9-16)20(24)32/h3-10,17,25H,2,11-12H2,1H3,(H3,22,23)(H2,24,32)(H,26,27)
InChIKeyYFHANJZAFYUYQQ-UHFFFAOYSA-N
MW491.60 g/mol
LogP0.17
Rot. Bonds11

About ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate

ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate (PubChem CID 10624948) has the molecular formula C21H25N5O5S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate
PubChem CID10624948
Molecular FormulaC21H25N5O5S2
Molecular Weight491.60 g/mol
Exact Mass491.13
IUPAC Nameethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(N)=S)cc2)C(=O)OCC)c1
InChIInChI=1S/C21H25N5O5S2/c1-2-31-21(28)17(11-13-4-3-5-15(10-13)19(22)23)26-18(27)12-25-33(29,30)16-8-6-14(7-9-16)20(24)32/h3-10,17,25H,2,11-12H2,1H3,(H3,22,23)(H2,24,32)(H,26,27)
InChIKeyYFHANJZAFYUYQQ-UHFFFAOYSA-N
XLogP0.17
TPSA177.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate
CID 10255279
(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide
CID 142636198
2-[(4-carbamimidoylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 71449633
methyl 2-[[2-[(4-bromophenyl)sulfonylamino]acetyl]amino]-3-phenylpropanoate
CID 3256543
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
CID 175999848
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethylacetamide
CID 43567096
4-(benzylsulfamoyl)benzenecarbothioamide
CID 3643967
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate (CID 10624948) is ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate is [H]/N=C(\N)c1cccc(CC(NC(=O)CNS(=O)(=O)c2ccc(C(N)=S)cc2)C(=O)OCC)c1.
What is the InChIKey of ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate?
The InChIKey is YFHANJZAFYUYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S2/c1-2-31-21(28)17(11-13-4-3-5-15(10-13)19(22)23)26-18(27)12-25-33(29,30)16-8-6-14(7-9-16)20(24)32/h3-10,17,25H,2,11-12H2,1H3,(H3,22,23)(H2,24,32)(H,26,27).
What are the key properties of ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate?
ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate has a molecular weight of 491.60 g/mol, XLogP of 0.17, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 10624948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).