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

C24H31N3O4S — CID 42636414

IUPAC5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
SMILESO=C(CCC(NC(=O)c1cccs1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O4S/c28-22(9-8-20(24(30)31)26-23(29)21-7-4-16-32-21)25-13-10-18-11-14-27(15-12-18)17-19-5-2-1-3-6-19/h1-7,16,18,20H,8-15,17H2,(H,25,28)(H,26,29)(H,30,31)
InChIKeyFCHCYDWZGXHFDJ-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.13
Rot. Bonds11

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

5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid (PubChem CID 42636414) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
PubChem CID42636414
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
SMILESO=C(CCC(NC(=O)c1cccs1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O4S/c28-22(9-8-20(24(30)31)26-23(29)21-7-4-16-32-21)25-13-10-18-11-14-27(15-12-18)17-19-5-2-1-3-6-19/h1-7,16,18,20H,8-15,17H2,(H,25,28)(H,26,29)(H,30,31)
InChIKeyFCHCYDWZGXHFDJ-UHFFFAOYSA-N
XLogP3.13
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N~2~-[4-(4-Phenylthiophen-2-Yl)benzoyl]-L-Alpha-Glutamine
CID 57336496
(5-Benzhydrylthiophene-2-carbonyl)-L-arginine
CID 25156014
(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)-2-(4-bromothiophene-2-carboxamido)-5-oxopentanoate
CID 44550727
(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxo-2-(thieno[2,3-b]thiophene-2-carboxamido)pentanoate
CID 44550849
(2S)-3-phenyl-2-[(thiophen-2-yl)formamido]propanoic acid
CID 1536646
(2-morpholin-4-yl-2-oxoethyl) (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2097635
1-[2-(3-Benzoylamino-2-oxo-4-phenyl-butylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid
CID 44386845
(S)-2-(3-((S)-1-Carboxy-2-(thiophen-2-yl)ethyl)ureido)-6-(4-iodobenzamido)hexanoic acid
CID 46228350
(S)-2-(3-((R)-1-Carboxy-2-(thiophen-2-yl)ethyl)ureido)-6-(4-iodobenzamido)hexanoic acid
CID 46228352
(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155510486
(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
CID 155526496

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid?
The IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid (CID 42636414) is 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid.
What is the SMILES notation for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid?
The canonical SMILES for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid is O=C(CCC(NC(=O)c1cccs1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid?
The InChIKey is FCHCYDWZGXHFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c28-22(9-8-20(24(30)31)26-23(29)21-7-4-16-32-21)25-13-10-18-11-14-27(15-12-18)17-19-5-2-1-3-6-19/h1-7,16,18,20H,8-15,17H2,(H,25,28)(H,26,29)(H,30,31).
What are the key properties of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid?
5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid has a molecular weight of 457.60 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 42636414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).