2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid

C28H33N3O4S — CID 42636373

IUPAC2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid
SMILESO=C(CCC(NC(=O)c1cc2ccccc2s1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H33N3O4S/c32-26(29-15-12-20-13-16-31(17-14-20)19-21-6-2-1-3-7-21)11-10-23(28(34)35)30-27(33)25-18-22-8-4-5-9-24(22)36-25/h1-9,18,20,23H,10-17,19H2,(H,29,32)(H,30,33)(H,34,35)
InChIKeyXNDGYKIGPFNJQE-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.28
Rot. Bonds11

About 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid

2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 42636373) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid
PubChem CID42636373
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid
SMILESO=C(CCC(NC(=O)c1cc2ccccc2s1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H33N3O4S/c32-26(29-15-12-20-13-16-31(17-14-20)19-21-6-2-1-3-7-21)11-10-23(28(34)35)30-27(33)25-18-22-8-4-5-9-24(22)36-25/h1-9,18,20,23H,10-17,19H2,(H,29,32)(H,30,33)(H,34,35)
InChIKeyXNDGYKIGPFNJQE-UHFFFAOYSA-N
XLogP4.28
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid (CID 42636373) is 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid is O=C(CCC(NC(=O)c1cc2ccccc2s1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is XNDGYKIGPFNJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c32-26(29-15-12-20-13-16-31(17-14-20)19-21-6-2-1-3-7-21)11-10-23(28(34)35)30-27(33)25-18-22-8-4-5-9-24(22)36-25/h1-9,18,20,23H,10-17,19H2,(H,29,32)(H,30,33)(H,34,35).
What are the key properties of 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid?
2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 507.66 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 42636373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).