(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

C20H38N2O5S — CID 11742788

IUPAC(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
SMILESCCCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C20H38N2O5S/c1-5-6-7-12-8-9-21-13(10-12)19(26)22-14(11(2)3)18-16(24)15(23)17(25)20(27-18)28-4/h11-18,20-21,23-25H,5-10H2,1-4H3,(H,22,26)/t12-,13+,14-,15+,16-,17-,18-,20-/m1/s1
InChIKeyYRMDEVIUSAKDKK-IFDHCQPASA-N
MW418.60 g/mol
LogP0.86
Rot. Bonds8

About (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

(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 (PubChem CID 11742788) has the molecular formula C20H38N2O5S and a molecular weight of 418.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11742788
Molecular FormulaC20H38N2O5S
Molecular Weight418.60 g/mol
Exact Mass418.25
IUPAC Name(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
SMILESCCCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C20H38N2O5S/c1-5-6-7-12-8-9-21-13(10-12)19(26)22-14(11(2)3)18-16(24)15(23)17(25)20(27-18)28-4/h11-18,20-21,23-25H,5-10H2,1-4H3,(H,22,26)/t12-,13+,14-,15+,16-,17-,18-,20-/m1/s1
InChIKeyYRMDEVIUSAKDKK-IFDHCQPASA-N
XLogP0.86
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@@H]1CCN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of (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?
The InChIKey is YRMDEVIUSAKDKK-IFDHCQPASA-N. The full InChI is InChI=1S/C20H38N2O5S/c1-5-6-7-12-8-9-21-13(10-12)19(26)22-14(11(2)3)18-16(24)15(23)17(25)20(27-18)28-4/h11-18,20-21,23-25H,5-10H2,1-4H3,(H,22,26)/t12-,13+,14-,15+,16-,17-,18-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.60 g/mol, XLogP of 0.86, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11742788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).