(2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride

C19H37ClN2O6S — CID 133083089

IUPAC(2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(CC)C1.Cl
InChIInChI=1S/C19H36N2O6S.ClH/c1-5-7-11-8-12(21(6-2)9-11)18(26)20-13(10(3)22)17-15(24)14(23)16(25)19(27-17)28-4;/h10-17,19,22-25H,5-9H2,1-4H3,(H,20,26);1H/t10-,11-,12+,13-,14+,15-,16-,17-,19-;/m1./s1
InChIKeyYQSIAUAYRVARII-APALSABDSA-N
MW457.03 g/mol
LogP-0.05
Rot. Bonds8

About (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 133083089) has the molecular formula C19H37ClN2O6S and a molecular weight of 457.03 g/mol. Its IUPAC name is (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID133083089
Molecular FormulaC19H37ClN2O6S
Molecular Weight457.03 g/mol
Exact Mass456.21
IUPAC Name(2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(CC)C1.Cl
InChIInChI=1S/C19H36N2O6S.ClH/c1-5-7-11-8-12(21(6-2)9-11)18(26)20-13(10(3)22)17-15(24)14(23)16(25)19(27-17)28-4;/h10-17,19,22-25H,5-9H2,1-4H3,(H,20,26);1H/t10-,11-,12+,13-,14+,15-,16-,17-,19-;/m1./s1
InChIKeyYQSIAUAYRVARII-APALSABDSA-N
XLogP-0.05
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.03
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride (CID 133083089) is (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride is CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(CC)C1.Cl.
What is the InChIKey of (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is YQSIAUAYRVARII-APALSABDSA-N. The full InChI is InChI=1S/C19H36N2O6S.ClH/c1-5-7-11-8-12(21(6-2)9-11)18(26)20-13(10(3)22)17-15(24)14(23)16(25)19(27-17)28-4;/h10-17,19,22-25H,5-9H2,1-4H3,(H,20,26);1H/t10-,11-,12+,13-,14+,15-,16-,17-,19-;/m1./s1.
What are the key properties of (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 457.03 g/mol, XLogP of -0.05, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 133083089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).