(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

C26H32N4O5 — CID 87360001

IUPAC(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C26H32N4O5/c1-2-35-21-12-10-19(11-13-21)6-5-8-22(24(31)25(32)28-34)26(33)30-16-14-29(15-17-30)23-9-4-3-7-20(23)18-27/h3-4,7,9-13,22,24,31,34H,2,5-6,8,14-17H2,1H3,(H,28,32)/t22-,24+/m1/s1
InChIKeyKDLBDHAMICBIIC-VWNXMTODSA-N
MW480.57 g/mol
LogP2.11
Rot. Bonds10

About (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (PubChem CID 87360001) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
PubChem CID87360001
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C26H32N4O5/c1-2-35-21-12-10-19(11-13-21)6-5-8-22(24(31)25(32)28-34)26(33)30-16-14-29(15-17-30)23-9-4-3-7-20(23)18-27/h3-4,7,9-13,22,24,31,34H,2,5-6,8,14-17H2,1H3,(H,28,32)/t22-,24+/m1/s1
InChIKeyKDLBDHAMICBIIC-VWNXMTODSA-N
XLogP2.11
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 58487950
(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-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11662365
2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
CID 77269420
2-[4-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
CID 67333985
tert-butyl (2S)-4-[(2R)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]pentanoyl]-2-methylpiperazine-1-carboxylate
CID 11641727
(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11569264
2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 25095501
(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
CID 89012665
(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
CID 70833409
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The IUPAC name of (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (CID 87360001) is (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.
What is the SMILES notation for (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The canonical SMILES for (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is CCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)[C@H](O)C(=O)NO)cc1.
What is the InChIKey of (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The InChIKey is KDLBDHAMICBIIC-VWNXMTODSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-2-35-21-12-10-19(11-13-21)6-5-8-22(24(31)25(32)28-34)26(33)30-16-14-29(15-17-30)23-9-4-3-7-20(23)18-27/h3-4,7,9-13,22,24,31,34H,2,5-6,8,14-17H2,1H3,(H,28,32)/t22-,24+/m1/s1.
What are the key properties of (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide has a molecular weight of 480.57 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is sourced from PubChem (CID 87360001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).