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

C18H37ClN2O7S — CID 146448419

IUPAC(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride
SMILESCCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl.O
InChIInChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/t9?,10-,11+,12?,13+,14-,15-,16?,18-;;/m1../s1
InChIKeyLFZGYTBWUHCAKF-WXNMBWLVSA-N
MW461.02 g/mol
LogP-1.26
Rot. Bonds7

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

(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride (PubChem CID 146448419) has the molecular formula C18H37ClN2O7S and a molecular weight of 461.02 g/mol. Its IUPAC name is (2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride
PubChem CID146448419
Molecular FormulaC18H37ClN2O7S
Molecular Weight461.02 g/mol
Exact Mass460.20
IUPAC Name(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride
SMILESCCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl.O
InChIInChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/t9?,10-,11+,12?,13+,14-,15-,16?,18-;;/m1../s1
InChIKeyLFZGYTBWUHCAKF-WXNMBWLVSA-N
XLogP-1.26
TPSA153.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.02
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride?
The IUPAC name of (2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride (CID 146448419) is (2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride.
What is the SMILES notation for (2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride?
The canonical SMILES for (2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride is CCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.Cl.O.
What is the InChIKey of (2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride?
The InChIKey is LFZGYTBWUHCAKF-WXNMBWLVSA-N. The full InChI is InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/t9?,10-,11+,12?,13+,14-,15-,16?,18-;;/m1../s1.
What are the key properties of (2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride?
(2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride has a molecular weight of 461.02 g/mol, XLogP of -1.26, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrate;hydrochloride is sourced from PubChem (CID 146448419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).