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

C20H40Cl2N6O4 — CID 67746062

IUPACethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](N)C(=O)N(CCCC)CCC(=O)OCC)C1
InChIInChI=1S/C20H38N6O4.2ClH/c1-4-6-10-25(12-9-18(28)30-5-2)19(29)16(21)13-17(27)24(3)15-8-7-11-26(14-15)20(22)23;;/h15-16H,4-14,21H2,1-3H3,(H3,22,23);2*1H/t15-,16-;;/m0../s1
InChIKeyGSCKFDPFMVPXJI-SXBSVMRRSA-N
MW499.48 g/mol
LogP0.95
Rot. Bonds11

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

ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride (PubChem CID 67746062) has the molecular formula C20H40Cl2N6O4 and a molecular weight of 499.48 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride
PubChem CID67746062
Molecular FormulaC20H40Cl2N6O4
Molecular Weight499.48 g/mol
Exact Mass498.25
IUPAC Nameethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](N)C(=O)N(CCCC)CCC(=O)OCC)C1
InChIInChI=1S/C20H38N6O4.2ClH/c1-4-6-10-25(12-9-18(28)30-5-2)19(29)16(21)13-17(27)24(3)15-8-7-11-26(14-15)20(22)23;;/h15-16H,4-14,21H2,1-3H3,(H3,22,23);2*1H/t15-,16-;;/m0../s1
InChIKeyGSCKFDPFMVPXJI-SXBSVMRRSA-N
XLogP0.95
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 50.95
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]-cyclopropylamino]propanoate
CID 67746339
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]-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]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746288
ethyl 3-(dimethylamino)piperidine-1-carboxylate
CID 63862577
ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate
CID 10348619
ethyl 3-[methyl-(1-methylpiperidin-3-yl)amino]propanoate
CID 62546082
tert-butyl 3-[(3-ethoxy-3-oxopropyl)-propylcarbamoyl]piperidine-1-carboxylate
CID 84556152
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 70048511
2-amino-1-[3-[butyl(ethyl)amino]piperidin-1-yl]ethanone
CID 84755574
(2R)-2-amino-N,N-dibutylpentanamide
CID 103793770
3-(diethylamino)pyrrolidine-1-carboximidamide
CID 63174989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride?
The IUPAC name of ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride (CID 67746062) is ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride.
What is the SMILES notation for ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride?
The canonical SMILES for ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](N)C(=O)N(CCCC)CCC(=O)OCC)C1.
What is the InChIKey of ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride?
The InChIKey is GSCKFDPFMVPXJI-SXBSVMRRSA-N. The full InChI is InChI=1S/C20H38N6O4.2ClH/c1-4-6-10-25(12-9-18(28)30-5-2)19(29)16(21)13-17(27)24(3)15-8-7-11-26(14-15)20(22)23;;/h15-16H,4-14,21H2,1-3H3,(H3,22,23);2*1H/t15-,16-;;/m0../s1.
What are the key properties of ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride?
ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride has a molecular weight of 499.48 g/mol, XLogP of 0.95, 11 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]-butylamino]propanoate;dihydrochloride is sourced from PubChem (CID 67746062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).