(2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide

C18H34N2O6S — CID 162855638

IUPAC(2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H](C2OC(SCC)C(O)C(O)C2O)[C@@H](C)O)C1
InChIInChI=1S/C18H34N2O6S/c1-4-6-10-7-11(19-8-10)17(25)20-12(9(3)21)16-14(23)13(22)15(24)18(26-16)27-5-2/h9-16,18-19,21-24H,4-8H2,1-3H3,(H,20,25)/t9-,10-,11+,12-,13?,14?,15?,16?,18?/m1/s1
InChIKeyOJHCBYRFEGXKLD-SJPWEILUSA-N
MW406.55 g/mol
LogP-0.81
Rot. Bonds8

About (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide (PubChem CID 162855638) has the molecular formula C18H34N2O6S and a molecular weight of 406.55 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide
PubChem CID162855638
Molecular FormulaC18H34N2O6S
Molecular Weight406.55 g/mol
Exact Mass406.21
IUPAC Name(2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide
SMILESCCC[C@H]1CN[C@H](C(=O)N[C@@H](C2OC(SCC)C(O)C(O)C2O)[C@@H](C)O)C1
InChIInChI=1S/C18H34N2O6S/c1-4-6-10-7-11(19-8-10)17(25)20-12(9(3)21)16-14(23)13(22)15(24)18(26-16)27-5-2/h9-16,18-19,21-24H,4-8H2,1-3H3,(H,20,25)/t9-,10-,11+,12-,13?,14?,15?,16?,18?/m1/s1
InChIKeyOJHCBYRFEGXKLD-SJPWEILUSA-N
XLogP-0.81
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide (CID 162855638) is (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide is CCC[C@H]1CN[C@H](C(=O)N[C@@H](C2OC(SCC)C(O)C(O)C2O)[C@@H](C)O)C1.
What is the InChIKey of (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide?
The InChIKey is OJHCBYRFEGXKLD-SJPWEILUSA-N. The full InChI is InChI=1S/C18H34N2O6S/c1-4-6-10-7-11(19-8-10)17(25)20-12(9(3)21)16-14(23)13(22)15(24)18(26-16)27-5-2/h9-16,18-19,21-24H,4-8H2,1-3H3,(H,20,25)/t9-,10-,11+,12-,13?,14?,15?,16?,18?/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide has a molecular weight of 406.55 g/mol, XLogP of -0.81, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2R)-1-(6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162855638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).