(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide

C15H30N2O5 — CID 73335247

IUPAC(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCC(C)C
InChIInChI=1S/C15H30N2O5/c1-9(2)6-4-5-7-17-10(8-18)12(19)14(21)13(20)11(17)15(22)16-3/h9-14,18-21H,4-8H2,1-3H3,(H,16,22)/t10-,11+,12-,13-,14+/m1/s1
InChIKeyLADQDCZISQOLJA-ITGHMWBKSA-N
MW318.41 g/mol
LogP-1.31
Rot. Bonds7

About (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide

(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide (PubChem CID 73335247) has the molecular formula C15H30N2O5 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide
PubChem CID73335247
Molecular FormulaC15H30N2O5
Molecular Weight318.41 g/mol
Exact Mass318.22
IUPAC Name(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCC(C)C
InChIInChI=1S/C15H30N2O5/c1-9(2)6-4-5-7-17-10(8-18)12(19)14(21)13(20)11(17)15(22)16-3/h9-14,18-21H,4-8H2,1-3H3,(H,16,22)/t10-,11+,12-,13-,14+/m1/s1
InChIKeyLADQDCZISQOLJA-ITGHMWBKSA-N
XLogP-1.31
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-Amino-3-hydroxy-N-(3,4,5-trihydroxy-2-hydroxymethyl-6-methyl-piperidin-2-ylmethyl)-propionamide
CID 44341322
(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2R)-4-hydroxybutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 73345459
(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(diethylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 73345460
Unk-Val-Leu-Gly-Lys-NHEt
CID 73353030
(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-(1,3-dihydroxypropan-2-ylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 73354555
(2R,3S,4R,5R)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 73356121
Vazabitide B
CID 121514023
(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
CID 73335748
(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
CID 90043826
(2R,3S,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)-N-methylpiperidine-2-carboxamide
CID 90064470
(2S,3R,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)-N-methylpiperidine-2-carboxamide
CID 90064556
(2S,3R,4R,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)-N-methylpiperidine-2-carboxamide
CID 90064599

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide?
The IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide (CID 73335247) is (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide is CNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N1CCCCC(C)C.
What is the InChIKey of (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide?
The InChIKey is LADQDCZISQOLJA-ITGHMWBKSA-N. The full InChI is InChI=1S/C15H30N2O5/c1-9(2)6-4-5-7-17-10(8-18)12(19)14(21)13(20)11(17)15(22)16-3/h9-14,18-21H,4-8H2,1-3H3,(H,16,22)/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide?
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide has a molecular weight of 318.41 g/mol, XLogP of -1.31, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-1-(5-methylhexyl)piperidine-2-carboxamide is sourced from PubChem (CID 73335247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).