(2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide

C23H44N2O6S — CID 10254420

IUPAC(2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide
SMILESCCCCC[C@@H]1C[C@@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C[C@@H](C)O)C1
InChIInChI=1S/C23H44N2O6S/c1-6-7-8-9-15-10-16(25(12-15)11-14(4)26)22(30)24-17(13(2)3)21-19(28)18(27)20(29)23(31-21)32-5/h13-21,23,26-29H,6-12H2,1-5H3,(H,24,30)/t14-,15-,16+,17-,18+,19-,20-,21-,23-/m1/s1
InChIKeyQSEHNWXYIRRWPT-UGASLYAWSA-N
MW476.68 g/mol
LogP0.95
Rot. Bonds11

About (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide (PubChem CID 10254420) has the molecular formula C23H44N2O6S and a molecular weight of 476.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide
PubChem CID10254420
Molecular FormulaC23H44N2O6S
Molecular Weight476.68 g/mol
Exact Mass476.29
IUPAC Name(2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide
SMILESCCCCC[C@@H]1C[C@@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C[C@@H](C)O)C1
InChIInChI=1S/C23H44N2O6S/c1-6-7-8-9-15-10-16(25(12-15)11-14(4)26)22(30)24-17(13(2)3)21-19(28)18(27)20(29)23(31-21)32-5/h13-21,23,26-29H,6-12H2,1-5H3,(H,24,30)/t14-,15-,16+,17-,18+,19-,20-,21-,23-/m1/s1
InChIKeyQSEHNWXYIRRWPT-UGASLYAWSA-N
XLogP0.95
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide (CID 10254420) is (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide is CCCCC[C@@H]1C[C@@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C[C@@H](C)O)C1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide?
The InChIKey is QSEHNWXYIRRWPT-UGASLYAWSA-N. The full InChI is InChI=1S/C23H44N2O6S/c1-6-7-8-9-15-10-16(25(12-15)11-14(4)26)22(30)24-17(13(2)3)21-19(28)18(27)20(29)23(31-21)32-5/h13-21,23,26-29H,6-12H2,1-5H3,(H,24,30)/t14-,15-,16+,17-,18+,19-,20-,21-,23-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide has a molecular weight of 476.68 g/mol, XLogP of 0.95, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-hydroxypropyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-pentylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10254420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).