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

C18H35ClN2O6S — CID 45357514

IUPAC(2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride
SMILESCCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)C2OC(SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1.Cl
InChIInChI=1S/C18H34N2O6S.ClH/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/t9?,10-,11+,12?,13-,14-,15+,16?,18?;/m1./s1
InChIKeyPOUMFISTNHIPTI-FDZUOWKVSA-N
MW443.01 g/mol
LogP-0.44
Rot. Bonds7

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

(2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45357514) has the molecular formula C18H35ClN2O6S and a molecular weight of 443.01 g/mol. Its IUPAC name is (2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID45357514
Molecular FormulaC18H35ClN2O6S
Molecular Weight443.01 g/mol
Exact Mass442.19
IUPAC Name(2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride
SMILESCCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)C2OC(SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1.Cl
InChIInChI=1S/C18H34N2O6S.ClH/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/t9?,10-,11+,12?,13-,14-,15+,16?,18?;/m1./s1
InChIKeyPOUMFISTNHIPTI-FDZUOWKVSA-N
XLogP-0.44
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride (CID 45357514) is (2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride is CCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)C2OC(SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1.Cl.
What is the InChIKey of (2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is POUMFISTNHIPTI-FDZUOWKVSA-N. The full InChI is InChI=1S/C18H34N2O6S.ClH/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/t9?,10-,11+,12?,13-,14-,15+,16?,18?;/m1./s1.
What are the key properties of (2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-N-[2-hydroxy-1-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 443.01 g/mol, XLogP of -0.44, 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-[(3R,4R,5S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45357514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).