3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride

C21H40Cl2N4O4 — CID 70237108

IUPAC3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCNC(=O)CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1
InChIInChI=1S/C21H38N4O4.2ClH/c26-19(24-14-9-20(27)28)15-25-21(29)18(3-1-16-5-10-22-11-6-16)4-2-17-7-12-23-13-8-17;;/h16-18,22-23H,1-15H2,(H,24,26)(H,25,29)(H,27,28);2*1H
InChIKeyQYTQVZLPUJLGEO-UHFFFAOYSA-N
MW483.48 g/mol
LogP1.71
Rot. Bonds12

About 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride

3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride (PubChem CID 70237108) has the molecular formula C21H40Cl2N4O4 and a molecular weight of 483.48 g/mol. Its IUPAC name is 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
PubChem CID70237108
Molecular FormulaC21H40Cl2N4O4
Molecular Weight483.48 g/mol
Exact Mass482.24
IUPAC Name3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCNC(=O)CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1
InChIInChI=1S/C21H38N4O4.2ClH/c26-19(24-14-9-20(27)28)15-25-21(29)18(3-1-16-5-10-22-11-6-16)4-2-17-7-12-23-13-8-17;;/h16-18,22-23H,1-15H2,(H,24,26)(H,25,29)(H,27,28);2*1H
InChIKeyQYTQVZLPUJLGEO-UHFFFAOYSA-N
XLogP1.71
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride
CID 70237063
2-[[2-(3-piperidin-4-ylpropanoylamino)acetyl]amino]acetic acid
CID 62210241
2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70238201
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330187
3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330229
2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
CID 80539959
2-(2-phenylethenylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70238308
2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330099
2-[(4-chlorophenyl)sulfonylamino]-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330178
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 18330164
2-hydroxy-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
CID 114006841
2-methyl-4-piperidin-4-ylbutanoic acid;hydrochloride
CID 162322945

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?
The IUPAC name of 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride (CID 70237108) is 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCNC(=O)CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1.
What is the InChIKey of 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?
The InChIKey is QYTQVZLPUJLGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O4.2ClH/c26-19(24-14-9-20(27)28)15-25-21(29)18(3-1-16-5-10-22-11-6-16)4-2-17-7-12-23-13-8-17;;/h16-18,22-23H,1-15H2,(H,24,26)(H,25,29)(H,27,28);2*1H.
What are the key properties of 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride?
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride has a molecular weight of 483.48 g/mol, XLogP of 1.71, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 70237108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).