ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate

C28H30N4O7S — CID 18989338

IUPACethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)OCC)N2CCCC(NS(=O)(=O)c3ccc4cc5c(cc4c3)OCO5)C2=O)cc1
InChIInChI=1S/C28H30N4O7S/c1-2-37-28(34)23(12-17-5-7-18(8-6-17)26(29)30)32-11-3-4-22(27(32)33)31-40(35,36)21-10-9-19-14-24-25(39-16-38-24)15-20(19)13-21/h5-10,13-15,22-23,31H,2-4,11-12,16H2,1H3,(H3,29,30)
InChIKeyNNEZENXUJUEAOG-UHFFFAOYSA-N
MW566.64 g/mol
LogP2.30
Rot. Bonds9

About ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate

ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate (PubChem CID 18989338) has the molecular formula C28H30N4O7S and a molecular weight of 566.64 g/mol. Its IUPAC name is ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate
PubChem CID18989338
Molecular FormulaC28H30N4O7S
Molecular Weight566.64 g/mol
Exact Mass566.18
IUPAC Nameethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)OCC)N2CCCC(NS(=O)(=O)c3ccc4cc5c(cc4c3)OCO5)C2=O)cc1
InChIInChI=1S/C28H30N4O7S/c1-2-37-28(34)23(12-17-5-7-18(8-6-17)26(29)30)32-11-3-4-22(27(32)33)31-40(35,36)21-10-9-19-14-24-25(39-16-38-24)15-20(19)13-21/h5-10,13-15,22-23,31H,2-4,11-12,16H2,1H3,(H3,29,30)
InChIKeyNNEZENXUJUEAOG-UHFFFAOYSA-N
XLogP2.30
TPSA161.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate?
The IUPAC name of ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate (CID 18989338) is ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate.
What is the SMILES notation for ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate?
The canonical SMILES for ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate is [H]/N=C(\N)c1ccc(CC(C(=O)OCC)N2CCCC(NS(=O)(=O)c3ccc4cc5c(cc4c3)OCO5)C2=O)cc1.
What is the InChIKey of ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate?
The InChIKey is NNEZENXUJUEAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7S/c1-2-37-28(34)23(12-17-5-7-18(8-6-17)26(29)30)32-11-3-4-22(27(32)33)31-40(35,36)21-10-9-19-14-24-25(39-16-38-24)15-20(19)13-21/h5-10,13-15,22-23,31H,2-4,11-12,16H2,1H3,(H3,29,30).
What are the key properties of ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate?
ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate has a molecular weight of 566.64 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate is sourced from PubChem (CID 18989338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).