(2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide

C25H33N5O5 — CID 87868022

IUPAC(2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide
SMILESCOCCNC(=O)C[C@H]1CN[C@H](C(=O)C2CC(c3ccc(C#N)cc3C)=CCN2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C25H33N5O5/c1-15-9-16(13-26)3-4-19(15)18-5-6-27-21(12-18)24(32)23-20(25(33)30-34)10-17(14-29-23)11-22(31)28-7-8-35-2/h3-5,9,17,20-21,23,27,29,34H,6-8,10-12,14H2,1-2H3,(H,28,31)(H,30,33)/t17-,20-,21?,23-/m0/s1
InChIKeyMYMZPXQMACSWAE-CDXKHQTHSA-N
MW483.57 g/mol
LogP0.43
Rot. Bonds9

About (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide

(2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 87868022) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide
PubChem CID87868022
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name(2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide
SMILESCOCCNC(=O)C[C@H]1CN[C@H](C(=O)C2CC(c3ccc(C#N)cc3C)=CCN2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C25H33N5O5/c1-15-9-16(13-26)3-4-19(15)18-5-6-27-21(12-18)24(32)23-20(25(33)30-34)10-17(14-29-23)11-22(31)28-7-8-35-2/h3-5,9,17,20-21,23,27,29,34H,6-8,10-12,14H2,1-2H3,(H,28,31)(H,30,33)/t17-,20-,21?,23-/m0/s1
InChIKeyMYMZPXQMACSWAE-CDXKHQTHSA-N
XLogP0.43
TPSA152.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide (CID 87868022) is (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide is COCCNC(=O)C[C@H]1CN[C@H](C(=O)C2CC(c3ccc(C#N)cc3C)=CCN2)[C@@H](C(=O)NO)C1.
What is the InChIKey of (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is MYMZPXQMACSWAE-CDXKHQTHSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-15-9-16(13-26)3-4-19(15)18-5-6-27-21(12-18)24(32)23-20(25(33)30-34)10-17(14-29-23)11-22(31)28-7-8-35-2/h3-5,9,17,20-21,23,27,29,34H,6-8,10-12,14H2,1-2H3,(H,28,31)(H,30,33)/t17-,20-,21?,23-/m0/s1.
What are the key properties of (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide?
(2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 0.43, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-[4-(4-cyano-2-methylphenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-N-hydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 87868022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).