5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid

C24H30BrN3O4S — CID 42636415

IUPAC5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
SMILESO=C(CCC(NC(=O)c1cc(Br)cs1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30BrN3O4S/c25-19-14-21(33-16-19)23(30)27-20(24(31)32)6-7-22(29)26-11-8-17-9-12-28(13-10-17)15-18-4-2-1-3-5-18/h1-5,14,16-17,20H,6-13,15H2,(H,26,29)(H,27,30)(H,31,32)
InChIKeyDDUBRVJMPAGWII-UHFFFAOYSA-N
MW536.49 g/mol
LogP3.89
Rot. Bonds11

About 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid

5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 42636415) has the molecular formula C24H30BrN3O4S and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
PubChem CID42636415
Molecular FormulaC24H30BrN3O4S
Molecular Weight536.49 g/mol
Exact Mass535.11
IUPAC Name5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
SMILESO=C(CCC(NC(=O)c1cc(Br)cs1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H30BrN3O4S/c25-19-14-21(33-16-19)23(30)27-20(24(31)32)6-7-22(29)26-11-8-17-9-12-28(13-10-17)15-18-4-2-1-3-5-18/h1-5,14,16-17,20H,6-13,15H2,(H,26,29)(H,27,30)(H,31,32)
InChIKeyDDUBRVJMPAGWII-UHFFFAOYSA-N
XLogP3.89
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic 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)-2-(4-bromothiophene-2-carboxamido)-5-oxopentanoate
CID 44550727
(2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155569071
(S)-2-(2-Bromo-benzoylamino)-3-thiophen-2-yl-propionic acid
CID 44264674
5-(((1-(2-Fluorobenzoyl)piperidin-4-yl)methyl)amino)-5-oxo-3-(thiophen-2-yl)pentanoic acid
CID 71798261
(2S)-5-amino-2-[[4-(5-bromothiophen-2-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
CID 91350487
(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
N-(1-benzylpiperidin-4-yl)-4-bromothiophene-2-carboxamide
CID 1246074
2-[1-(3-Bromobenzoyl)piperidin-4-YL]-N-(prop-2-EN-1-YL)-2-[(thiophen-2-YL)formamido]acetamide
CID 46019325
1-(3-Bromobenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 22737047
2-(1-Benzothiophene-2-carbonylamino)-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoic acid
CID 42636373

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid (CID 42636415) is 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid is O=C(CCC(NC(=O)c1cc(Br)cs1)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is DDUBRVJMPAGWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4S/c25-19-14-21(33-16-19)23(30)27-20(24(31)32)6-7-22(29)26-11-8-17-9-12-28(13-10-17)15-18-4-2-1-3-5-18/h1-5,14,16-17,20H,6-13,15H2,(H,26,29)(H,27,30)(H,31,32).
What are the key properties of 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid?
5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 536.49 g/mol, XLogP of 3.89, 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]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 42636415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).