ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid

C26H38F3N7O8S — CID 158255939

IUPACethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2cccnc2)C(=O)N(CCC(=O)OCC)C2CC2)C1
InChIInChI=1S/C24H37N7O6S.C2HF3O2/c1-2-37-22(33)9-12-31(18-7-8-18)23(34)20(29-38(35,36)19-6-3-10-27-15-19)13-21(32)28-14-17-5-4-11-30(16-17)24(25)26;3-2(4,5)1(6)7/h3,6,10,15,17-18,20,29H,2,4-5,7-9,11-14,16H2,1H3,(H3,25,26)(H,28,32);(H,6,7)/t17-,20-;/m0./s1
InChIKeyGHHBJHVKXVVYPK-ZHXLSBKVSA-N
MW665.69 g/mol
LogP0.42
Rot. Bonds13

About ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid

ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 158255939) has the molecular formula C26H38F3N7O8S and a molecular weight of 665.69 g/mol. Its IUPAC name is ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID158255939
Molecular FormulaC26H38F3N7O8S
Molecular Weight665.69 g/mol
Exact Mass665.25
IUPAC Nameethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2cccnc2)C(=O)N(CCC(=O)OCC)C2CC2)C1
InChIInChI=1S/C24H37N7O6S.C2HF3O2/c1-2-37-22(33)9-12-31(18-7-8-18)23(34)20(29-38(35,36)19-6-3-10-27-15-19)13-21(32)28-14-17-5-4-11-30(16-17)24(25)26;3-2(4,5)1(6)7/h3,6,10,15,17-18,20,29H,2,4-5,7-9,11-14,16H2,1H3,(H3,25,26)(H,28,32);(H,6,7)/t17-,20-;/m0./s1
InChIKeyGHHBJHVKXVVYPK-ZHXLSBKVSA-N
XLogP0.42
TPSA225.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.69
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide
CID 67673130
2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 70049996
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734289
ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate
CID 10348619
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734294
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid
CID 70050268
3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 67746314
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067
benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate
CID 67746098
methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
CID 67734271
ethyl 3-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 54464423

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid (CID 158255939) is ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2cccnc2)C(=O)N(CCC(=O)OCC)C2CC2)C1.
What is the InChIKey of ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is GHHBJHVKXVVYPK-ZHXLSBKVSA-N. The full InChI is InChI=1S/C24H37N7O6S.C2HF3O2/c1-2-37-22(33)9-12-31(18-7-8-18)23(34)20(29-38(35,36)19-6-3-10-27-15-19)13-21(32)28-14-17-5-4-11-30(16-17)24(25)26;3-2(4,5)1(6)7/h3,6,10,15,17-18,20,29H,2,4-5,7-9,11-14,16H2,1H3,(H3,25,26)(H,28,32);(H,6,7)/t17-,20-;/m0./s1.
What are the key properties of ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid?
ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 665.69 g/mol, XLogP of 0.42, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158255939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).