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

C18H35Cl2N2O6S- — CID 53313151

IUPAC(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate
SMILESCCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.O.[Cl-]
InChIInChI=1S/C18H33ClN2O5S.ClH.H2O/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H;1H2/p-1/t9?,10-,11+,12?,13+,14-,15-,16?,18-;;/m1../s1
InChIKeyKWMXKEGEOADCEQ-WXNMBWLVSA-M
MW478.46 g/mol
LogP-3.43
Rot. Bonds7

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

(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate (PubChem CID 53313151) has the molecular formula C18H35Cl2N2O6S- and a molecular weight of 478.46 g/mol. Its IUPAC name is (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate.

Molecular Properties

Compound Name(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate
PubChem CID53313151
Molecular FormulaC18H35Cl2N2O6S-
Molecular Weight478.46 g/mol
Exact Mass477.16
IUPAC Name(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate
SMILESCCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.O.[Cl-]
InChIInChI=1S/C18H33ClN2O5S.ClH.H2O/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H;1H2/p-1/t9?,10-,11+,12?,13+,14-,15-,16?,18-;;/m1../s1
InChIKeyKWMXKEGEOADCEQ-WXNMBWLVSA-M
XLogP-3.43
TPSA133.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 5-3.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

CID 3000540
CID 3000540
CID 446598
CID 446598
CID 16051951
CID 16051951
CID 443385
CID 443385
CID 64710
CID 64710
CID 157385
CID 157385
CID 71476
CID 71476
CID 16052038
CID 16052038
CID 29029
CID 29029
CID 2786
CID 2786
CID 6419944
CID 6419944
CID 16052039
CID 16052039

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate?
The IUPAC name of (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate (CID 53313151) is (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate.
What is the SMILES notation for (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate?
The canonical SMILES for (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate is CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1.O.[Cl-].
What is the InChIKey of (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate?
The InChIKey is KWMXKEGEOADCEQ-WXNMBWLVSA-M. The full InChI is InChI=1S/C18H33ClN2O5S.ClH.H2O/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H;1H2/p-1/t9?,10-,11+,12?,13+,14-,15-,16?,18-;;/m1../s1.
What are the key properties of (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate?
(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate has a molecular weight of 478.46 g/mol, XLogP of -3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide;chloride;hydrate is sourced from PubChem (CID 53313151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).