(2S,4R)-4-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide

C20H37FN2O5S — CID 10320845

IUPAC(2S,4R)-4-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](CCCCF)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H37FN2O5S/c1-11(2)14(18-16(25)15(24)17(26)20(28-18)29-3)23-19(27)13-10-12(7-9-22-13)6-4-5-8-21/h11-18,20,22,24-26H,4-10H2,1-3H3,(H,23,27)/t12-,13+,14-,15+,16-,17-,18-,20-/m1/s1
InChIKeyUPDFGXVCDZRRSP-IFDHCQPASA-N
MW436.59 g/mol
LogP0.81
Rot. Bonds9

About (2S,4R)-4-(4-fluorobutyl)-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-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (PubChem CID 10320845) has the molecular formula C20H37FN2O5S and a molecular weight of 436.59 g/mol. Its IUPAC name is (2S,4R)-4-(4-fluorobutyl)-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-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
PubChem CID10320845
Molecular FormulaC20H37FN2O5S
Molecular Weight436.59 g/mol
Exact Mass436.24
IUPAC Name(2S,4R)-4-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](CCCCF)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H37FN2O5S/c1-11(2)14(18-16(25)15(24)17(26)20(28-18)29-3)23-19(27)13-10-12(7-9-22-13)6-4-5-8-21/h11-18,20,22,24-26H,4-10H2,1-3H3,(H,23,27)/t12-,13+,14-,15+,16-,17-,18-,20-/m1/s1
InChIKeyUPDFGXVCDZRRSP-IFDHCQPASA-N
XLogP0.81
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-fluorobutyl)-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-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide (CID 10320845) is (2S,4R)-4-(4-fluorobutyl)-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-(4-fluorobutyl)-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-(4-fluorobutyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]piperidine-2-carboxamide is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](CCCCF)CCN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4R)-4-(4-fluorobutyl)-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 UPDFGXVCDZRRSP-IFDHCQPASA-N. The full InChI is InChI=1S/C20H37FN2O5S/c1-11(2)14(18-16(25)15(24)17(26)20(28-18)29-3)23-19(27)13-10-12(7-9-22-13)6-4-5-8-21/h11-18,20,22,24-26H,4-10H2,1-3H3,(H,23,27)/t12-,13+,14-,15+,16-,17-,18-,20-/m1/s1.
What are the key properties of (2S,4R)-4-(4-fluorobutyl)-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-(4-fluorobutyl)-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 436.59 g/mol, XLogP of 0.81, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-fluorobutyl)-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 10320845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).