ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate

C19H34N6O4 — CID 67746339

IUPACethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](N)C(=O)N(CCC(=O)OCC)C2CC2)C1
InChIInChI=1S/C19H34N6O4/c1-3-29-17(27)8-10-25(13-6-7-13)18(28)15(20)11-16(26)23(2)14-5-4-9-24(12-14)19(21)22/h13-15H,3-12,20H2,1-2H3,(H3,21,22)/t14-,15-/m0/s1
InChIKeyMJUJEBFQDZQZBB-GJZGRUSLSA-N
MW410.52 g/mol
LogP-0.54
Rot. Bonds9

About ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate

ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate (PubChem CID 67746339) has the molecular formula C19H34N6O4 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate
PubChem CID67746339
Molecular FormulaC19H34N6O4
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Nameethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](N)C(=O)N(CCC(=O)OCC)C2CC2)C1
InChIInChI=1S/C19H34N6O4/c1-3-29-17(27)8-10-25(13-6-7-13)18(28)15(20)11-16(26)23(2)14-5-4-9-24(12-14)19(21)22/h13-15H,3-12,20H2,1-2H3,(H3,21,22)/t14-,15-/m0/s1
InChIKeyMJUJEBFQDZQZBB-GJZGRUSLSA-N
XLogP-0.54
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
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

ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride
CID 67746062
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
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid
CID 67746114
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746288
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
3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 67746314
ethyl 3-(dimethylamino)piperidine-1-carboxylate
CID 63862577
ethyl 3-[methyl-(1-methylpiperidin-3-yl)amino]propanoate
CID 62546082
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 70048511
3-(diethylamino)pyrrolidine-1-carboximidamide
CID 63174989
ethyl 4-[(3S)-3-hydroxypiperidin-1-yl]-4-oxobutanoate
CID 107214957
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate
CID 61164395

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate?
The IUPAC name of ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate (CID 67746339) is ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate?
The canonical SMILES for ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate is [H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](N)C(=O)N(CCC(=O)OCC)C2CC2)C1.
What is the InChIKey of ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate?
The InChIKey is MJUJEBFQDZQZBB-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H34N6O4/c1-3-29-17(27)8-10-25(13-6-7-13)18(28)15(20)11-16(26)23(2)14-5-4-9-24(12-14)19(21)22/h13-15H,3-12,20H2,1-2H3,(H3,21,22)/t14-,15-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate?
ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate has a molecular weight of 410.52 g/mol, XLogP of -0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate is sourced from PubChem (CID 67746339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).