5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid

C26H31N3O4S2 — CID 42636413

IUPAC5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid
SMILESO=C(CCC(NC(=O)c1cc2ccsc2s1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O4S2/c30-23(27-12-8-18-9-13-29(14-10-18)17-19-4-2-1-3-5-19)7-6-21(25(32)33)28-24(31)22-16-20-11-15-34-26(20)35-22/h1-5,11,15-16,18,21H,6-10,12-14,17H2,(H,27,30)(H,28,31)(H,32,33)
InChIKeyLGSFVYPUVUAERK-UHFFFAOYSA-N
MW513.69 g/mol
LogP4.34
Rot. Bonds11

About 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid

5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid (PubChem CID 42636413) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid
PubChem CID42636413
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC Name5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid
SMILESO=C(CCC(NC(=O)c1cc2ccsc2s1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N3O4S2/c30-23(27-12-8-18-9-13-29(14-10-18)17-19-4-2-1-3-5-19)7-6-21(25(32)33)28-24(31)22-16-20-11-15-34-26(20)35-22/h1-5,11,15-16,18,21H,6-10,12-14,17H2,(H,27,30)(H,28,31)(H,32,33)
InChIKeyLGSFVYPUVUAERK-UHFFFAOYSA-N
XLogP4.34
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid with MolForge

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Related Compounds

(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxo-2-(thiophene-2-carboxamido)pentanoate
CID 44550726
(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxo-2-(thieno[2,3-b]thiophene-2-carboxamido)pentanoate
CID 44550849
(2S)-2-(benzylcarbamoylamino)-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
CID 44382480
5-(((1-(2-Fluorobenzoyl)piperidin-4-yl)methyl)amino)-5-oxo-3-(thiophen-2-yl)pentanoic acid
CID 71798261
(2S)-5-amino-2-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]-(5-thiophen-2-ylthiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 90891199
(3S)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97104956
(3R)-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97104957
2-(1-Benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid
CID 42636373
5-[2-(1-Benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42636414
5-[2-(1-Benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 42636415
(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-phenylthiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 67331710
(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)-(3-thiophen-2-ylbenzoyl)amino]-5-oxopentanoic acid
CID 67332065

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid?
The IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid (CID 42636413) is 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid.
What is the SMILES notation for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid?
The canonical SMILES for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid is O=C(CCC(NC(=O)c1cc2ccsc2s1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid?
The InChIKey is LGSFVYPUVUAERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c30-23(27-12-8-18-9-13-29(14-10-18)17-19-4-2-1-3-5-19)7-6-21(25(32)33)28-24(31)22-16-20-11-15-34-26(20)35-22/h1-5,11,15-16,18,21H,6-10,12-14,17H2,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid?
5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid has a molecular weight of 513.69 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]thiophene-5-carbonylamino)pentanoic acid is sourced from PubChem (CID 42636413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).