(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

C24H34N6O7 — CID 11685000

IUPAC(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3nc(OC)nc(OC)n3)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C24H34N6O7/c1-4-37-17-10-8-16(9-11-17)6-5-7-18(19(31)20(32)28-34)21(33)29-12-14-30(15-13-29)22-25-23(35-2)27-24(26-22)36-3/h8-11,18-19,31,34H,4-7,12-15H2,1-3H3,(H,28,32)/t18-,19+/m1/s1
InChIKeyHVWGXRLWVWCITM-MOPGFXCFSA-N
MW518.57 g/mol
LogP0.44
Rot. Bonds12

About (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (PubChem CID 11685000) has the molecular formula C24H34N6O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
PubChem CID11685000
Molecular FormulaC24H34N6O7
Molecular Weight518.57 g/mol
Exact Mass518.25
IUPAC Name(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3nc(OC)nc(OC)n3)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C24H34N6O7/c1-4-37-17-10-8-16(9-11-17)6-5-7-18(19(31)20(32)28-34)21(33)29-12-14-30(15-13-29)22-25-23(35-2)27-24(26-22)36-3/h8-11,18-19,31,34H,4-7,12-15H2,1-3H3,(H,28,32)/t18-,19+/m1/s1
InChIKeyHVWGXRLWVWCITM-MOPGFXCFSA-N
XLogP0.44
TPSA159.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 58487950
(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11547288
(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 87360001
(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11662365
(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
CID 89012665
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-hydroxy-6-(4-methoxyphenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)hexanal;N-methylhydroxylamine
CID 143006284
(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
CID 70833409
6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide
CID 143006270
4-(4-ethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83932209
(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11618816

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The IUPAC name of (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (CID 11685000) is (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.
What is the SMILES notation for (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The canonical SMILES for (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is CCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3nc(OC)nc(OC)n3)CC2)[C@H](O)C(=O)NO)cc1.
What is the InChIKey of (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The InChIKey is HVWGXRLWVWCITM-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H34N6O7/c1-4-37-17-10-8-16(9-11-17)6-5-7-18(19(31)20(32)28-34)21(33)29-12-14-30(15-13-29)22-25-23(35-2)27-24(26-22)36-3/h8-11,18-19,31,34H,4-7,12-15H2,1-3H3,(H,28,32)/t18-,19+/m1/s1.
What are the key properties of (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide has a molecular weight of 518.57 g/mol, XLogP of 0.44, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is sourced from PubChem (CID 11685000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).