acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride

C44H52ClN5O17 — CID 167631347

IUPACacetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride
SMILESCC(=O)CCCN.CC(=O)O.Cl.NCCC(=O)O.O=C(O)CCCNC(=O)CCN1C(=O)c2ccccc2C1=O.O=C(O)CCN1C(=O)c2ccccc2C1=O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C15H16N2O5.C11H9NO4.C8H4O3.C5H11NO.C3H7NO2.C2H4O2.ClH/c18-12(16-8-3-6-13(19)20)7-9-17-14(21)10-4-1-2-5-11(10)15(17)22;13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16;9-7-5-3-1-2-4-6(5)8(10)11-7;1-5(7)3-2-4-6;4-2-1-3(5)6;1-2(3)4;/h1-2,4-5H,3,6-9H2,(H,16,18)(H,19,20);1-4H,5-6H2,(H,13,14);1-4H;2-4,6H2,1H3;1-2,4H2,(H,5,6);1H3,(H,3,4);1H
InChIKeyWHLIMWCMILIWMQ-UHFFFAOYSA-N
MW958.37 g/mol
LogP2.65
Rot. Bonds15

About acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride

acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride (PubChem CID 167631347) has the molecular formula C44H52ClN5O17 and a molecular weight of 958.37 g/mol. Its IUPAC name is acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride.

Molecular Properties

Compound Nameacetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride
PubChem CID167631347
Molecular FormulaC44H52ClN5O17
Molecular Weight958.37 g/mol
Exact Mass957.30
IUPAC Nameacetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride
SMILESCC(=O)CCCN.CC(=O)O.Cl.NCCC(=O)O.O=C(O)CCCNC(=O)CCN1C(=O)c2ccccc2C1=O.O=C(O)CCN1C(=O)c2ccccc2C1=O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C15H16N2O5.C11H9NO4.C8H4O3.C5H11NO.C3H7NO2.C2H4O2.ClH/c18-12(16-8-3-6-13(19)20)7-9-17-14(21)10-4-1-2-5-11(10)15(17)22;13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16;9-7-5-3-1-2-4-6(5)8(10)11-7;1-5(7)3-2-4-6;4-2-1-3(5)6;1-2(3)4;/h1-2,4-5H,3,6-9H2,(H,16,18)(H,19,20);1-4H,5-6H2,(H,13,14);1-4H;2-4,6H2,1H3;1-2,4H2,(H,5,6);1H3,(H,3,4);1H
InChIKeyWHLIMWCMILIWMQ-UHFFFAOYSA-N
XLogP2.65
TPSA365.54 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.37
LogP ≤ 52.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride?
The IUPAC name of acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride (CID 167631347) is acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride.
What is the SMILES notation for acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride?
The canonical SMILES for acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride is CC(=O)CCCN.CC(=O)O.Cl.NCCC(=O)O.O=C(O)CCCNC(=O)CCN1C(=O)c2ccccc2C1=O.O=C(O)CCN1C(=O)c2ccccc2C1=O.O=C1OC(=O)c2ccccc21.
What is the InChIKey of acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride?
The InChIKey is WHLIMWCMILIWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5.C11H9NO4.C8H4O3.C5H11NO.C3H7NO2.C2H4O2.ClH/c18-12(16-8-3-6-13(19)20)7-9-17-14(21)10-4-1-2-5-11(10)15(17)22;13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16;9-7-5-3-1-2-4-6(5)8(10)11-7;1-5(7)3-2-4-6;4-2-1-3(5)6;1-2(3)4;/h1-2,4-5H,3,6-9H2,(H,16,18)(H,19,20);1-4H,5-6H2,(H,13,14);1-4H;2-4,6H2,1H3;1-2,4H2,(H,5,6);1H3,(H,3,4);1H.
What are the key properties of acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride?
acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride has a molecular weight of 958.37 g/mol, XLogP of 2.65, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride is sourced from PubChem (CID 167631347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).