N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide

C21H40N2O5S — CID 11441859

IUPACN-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide
SMILESCCCCCC1CCNC(C(=O)NCC(C)C[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)C1
InChIInChI=1S/C21H40N2O5S/c1-4-5-6-7-14-8-9-22-15(11-14)20(27)23-12-13(2)10-16-17(24)18(25)19(26)21(28-16)29-3/h13-19,21-22,24-26H,4-12H2,1-3H3,(H,23,27)/t13?,14?,15?,16-,17+,18+,19-,21-/m0/s1
InChIKeyPOQZHRPHQFOJKW-HCLVQROZSA-N
MW432.63 g/mol
LogP1.25
Rot. Bonds10

About N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide

N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide (PubChem CID 11441859) has the molecular formula C21H40N2O5S and a molecular weight of 432.63 g/mol. Its IUPAC name is N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide
PubChem CID11441859
Molecular FormulaC21H40N2O5S
Molecular Weight432.63 g/mol
Exact Mass432.27
IUPAC NameN-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide
SMILESCCCCCC1CCNC(C(=O)NCC(C)C[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)C1
InChIInChI=1S/C21H40N2O5S/c1-4-5-6-7-14-8-9-22-15(11-14)20(27)23-12-13(2)10-16-17(24)18(25)19(26)21(28-16)29-3/h13-19,21-22,24-26H,4-12H2,1-3H3,(H,23,27)/t13?,14?,15?,16-,17+,18+,19-,21-/m0/s1
InChIKeyPOQZHRPHQFOJKW-HCLVQROZSA-N
XLogP1.25
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-4-butyl-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 11742788
[4,5-dihydroxy-6-[2-methyl-3-[(4-pentylpyrrolidine-2-carbonyl)amino]propyl]-2-propyloxan-3-yl] hexadecanoate
CID 69350517
(2S,4R)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(3-propoxypropyl)piperidine-2-carboxamide
CID 58840451
(2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide
CID 58840625
[6-[2-chloro-3-[[5-(3-fluoropropyl)azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
CID 69396019
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-cyclopropylethyl)piperidine-2-carboxamide
CID 58840623
(2S,4R)-N-[(1R,2R)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide;hydrochloride
CID 134129857
(2S,4R)-4-(3-ethoxyiminopropyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
CID 91181722
(2S)-5-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
CID 58932148
4-[3-(2-fluoroethoxy)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]piperidine-2-carboxamide
CID 11294272
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(propoxymethyl)piperidine-2-carboxamide
CID 72753113
4-(2-cyclopropylethyl)-N-ethylpiperidine-2-carboxamide
CID 106779884

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide?
The IUPAC name of N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide (CID 11441859) is N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide is CCCCCC1CCNC(C(=O)NCC(C)C[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)C1.
What is the InChIKey of N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide?
The InChIKey is POQZHRPHQFOJKW-HCLVQROZSA-N. The full InChI is InChI=1S/C21H40N2O5S/c1-4-5-6-7-14-8-9-22-15(11-14)20(27)23-12-13(2)10-16-17(24)18(25)19(26)21(28-16)29-3/h13-19,21-22,24-26H,4-12H2,1-3H3,(H,23,27)/t13?,14?,15?,16-,17+,18+,19-,21-/m0/s1.
What are the key properties of N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide?
N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide has a molecular weight of 432.63 g/mol, XLogP of 1.25, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpiperidine-2-carboxamide is sourced from PubChem (CID 11441859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).