(2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid

C24H34N4O5 — CID 70197341

IUPAC(2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid
SMILESO=C(C[C@H](NC(=O)c1ccccc1)C(=O)O)NC1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C24H34N4O5/c29-21(15-20(24(32)33)27-23(31)18-5-2-1-3-6-18)26-19-7-4-14-28(16-19)22(30)9-8-17-10-12-25-13-11-17/h1-3,5-6,17,19-20,25H,4,7-16H2,(H,26,29)(H,27,31)(H,32,33)/t19?,20-/m0/s1
InChIKeyUZPMZHOLTHOLND-ANYOKISRSA-N
MW458.56 g/mol
LogP1.15
Rot. Bonds9

About (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid

(2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid (PubChem CID 70197341) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid
PubChem CID70197341
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name(2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid
SMILESO=C(C[C@H](NC(=O)c1ccccc1)C(=O)O)NC1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C24H34N4O5/c29-21(15-20(24(32)33)27-23(31)18-5-2-1-3-6-18)26-19-7-4-14-28(16-19)22(30)9-8-17-10-12-25-13-11-17/h1-3,5-6,17,19-20,25H,4,7-16H2,(H,26,29)(H,27,31)(H,32,33)/t19?,20-/m0/s1
InChIKeyUZPMZHOLTHOLND-ANYOKISRSA-N
XLogP1.15
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid with MolForge

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Related Compounds

2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
(2S)-2-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
CID 70111505
2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid
CID 22466251
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
N-[3-[3-(methylamino)piperidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 119490077
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925
1-[3-(hydroxymethyl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 62212438
(3R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
CID 10719036
5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride
CID 70113468
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid?
The IUPAC name of (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid (CID 70197341) is (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid?
The canonical SMILES for (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid is O=C(C[C@H](NC(=O)c1ccccc1)C(=O)O)NC1CCCN(C(=O)CCC2CCNCC2)C1.
What is the InChIKey of (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid?
The InChIKey is UZPMZHOLTHOLND-ANYOKISRSA-N. The full InChI is InChI=1S/C24H34N4O5/c29-21(15-20(24(32)33)27-23(31)18-5-2-1-3-6-18)26-19-7-4-14-28(16-19)22(30)9-8-17-10-12-25-13-11-17/h1-3,5-6,17,19-20,25H,4,7-16H2,(H,26,29)(H,27,31)(H,32,33)/t19?,20-/m0/s1.
What are the key properties of (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid?
(2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid has a molecular weight of 458.56 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-4-oxo-4-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]amino]butanoic acid is sourced from PubChem (CID 70197341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).