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

C19H34N2O5S — CID 58840625

IUPAC(2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide
SMILESCCC[C@@H]1CCN[C@H](C(=O)N[C@H](C2CC2)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C19H34N2O5S/c1-3-4-10-7-8-20-12(9-10)18(25)21-13(11-5-6-11)17-15(23)14(22)16(24)19(26-17)27-2/h10-17,19-20,22-24H,3-9H2,1-2H3,(H,21,25)/t10-,12+,13-,14+,15-,16-,17-,19-/m1/s1
InChIKeyJKHWQWJALQYFJI-QYNRBPDHSA-N
MW402.56 g/mol
LogP0.22
Rot. Bonds7

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

(2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide (PubChem CID 58840625) has the molecular formula C19H34N2O5S and a molecular weight of 402.56 g/mol. Its IUPAC name is (2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide
PubChem CID58840625
Molecular FormulaC19H34N2O5S
Molecular Weight402.56 g/mol
Exact Mass402.22
IUPAC Name(2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide
SMILESCCC[C@@H]1CCN[C@H](C(=O)N[C@H](C2CC2)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C19H34N2O5S/c1-3-4-10-7-8-20-12(9-10)18(25)21-13(11-5-6-11)17-15(23)14(22)16(24)19(26-17)27-2/h10-17,19-20,22-24H,3-9H2,1-2H3,(H,21,25)/t10-,12+,13-,14+,15-,16-,17-,19-/m1/s1
InChIKeyJKHWQWJALQYFJI-QYNRBPDHSA-N
XLogP0.22
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide?
The IUPAC name of (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) is (2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide is CCC[C@@H]1CCN[C@H](C(=O)N[C@H](C2CC2)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of (2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide?
The InChIKey is JKHWQWJALQYFJI-QYNRBPDHSA-N. The full InChI is InChI=1S/C19H34N2O5S/c1-3-4-10-7-8-20-12(9-10)18(25)21-13(11-5-6-11)17-15(23)14(22)16(24)19(26-17)27-2/h10-17,19-20,22-24H,3-9H2,1-2H3,(H,21,25)/t10-,12+,13-,14+,15-,16-,17-,19-/m1/s1.
What are the key properties of (2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide?
(2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 0.22, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(R)-cyclopropyl-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]methyl]-4-propylpiperidine-2-carboxamide is sourced from PubChem (CID 58840625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).