(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

C23H35N3O6 — CID 11662365

IUPAC(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCC(N(C)C(C)=O)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C23H35N3O6/c1-4-32-19-10-8-17(9-11-19)6-5-7-20(21(28)22(29)24-31)23(30)26-14-12-18(13-15-26)25(3)16(2)27/h8-11,18,20-21,28,31H,4-7,12-15H2,1-3H3,(H,24,29)/t20-,21+/m1/s1
InChIKeyPYGSTPROWGCGAT-RTWAWAEBSA-N
MW449.55 g/mol
LogP1.36
Rot. Bonds10

About (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (PubChem CID 11662365) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
PubChem CID11662365
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCC(N(C)C(C)=O)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C23H35N3O6/c1-4-32-19-10-8-17(9-11-19)6-5-7-20(21(28)22(29)24-31)23(30)26-14-12-18(13-15-26)25(3)16(2)27/h8-11,18,20-21,28,31H,4-7,12-15H2,1-3H3,(H,24,29)/t20-,21+/m1/s1
InChIKeyPYGSTPROWGCGAT-RTWAWAEBSA-N
XLogP1.36
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11547288
(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11685000
(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 87360001
(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 58487950
tert-butyl (2S)-4-[(2R)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]pentanoyl]-2-methylpiperazine-1-carboxylate
CID 11641727
(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
CID 70833409
(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11569264
(3R)-6-(4-ethoxyphenyl)-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]piperidine-1-carbonyl]-N-hydroxyhexanamide
CID 143172671
4-(4-ethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83932209
(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
CID 89012665
6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide
CID 143006270
(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 59432787

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The IUPAC name of (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (CID 11662365) is (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.
What is the SMILES notation for (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The canonical SMILES for (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is CCOc1ccc(CCC[C@@H](C(=O)N2CCC(N(C)C(C)=O)CC2)[C@H](O)C(=O)NO)cc1.
What is the InChIKey of (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The InChIKey is PYGSTPROWGCGAT-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-4-32-19-10-8-17(9-11-19)6-5-7-20(21(28)22(29)24-31)23(30)26-14-12-18(13-15-26)25(3)16(2)27/h8-11,18,20-21,28,31H,4-7,12-15H2,1-3H3,(H,24,29)/t20-,21+/m1/s1.
What are the key properties of (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide has a molecular weight of 449.55 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is sourced from PubChem (CID 11662365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).