N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide

C20H31N3O6S2 — CID 11213632

IUPACN-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(SCc3ccccn3)CN2)C(C)O)C(O)C(O)C1O
InChIInChI=1S/C20H31N3O6S2/c1-10(24)14(18-16(26)15(25)17(27)20(29-18)30-2)23-19(28)13-7-12(8-22-13)31-9-11-5-3-4-6-21-11/h3-6,10,12-18,20,22,24-27H,7-9H2,1-2H3,(H,23,28)
InChIKeyQISPYBSUSXGYPY-UHFFFAOYSA-N
MW473.62 g/mol
LogP-0.92
Rot. Bonds8

About N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide

N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide (PubChem CID 11213632) has the molecular formula C20H31N3O6S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide
PubChem CID11213632
Molecular FormulaC20H31N3O6S2
Molecular Weight473.62 g/mol
Exact Mass473.17
IUPAC NameN-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(SCc3ccccn3)CN2)C(C)O)C(O)C(O)C1O
InChIInChI=1S/C20H31N3O6S2/c1-10(24)14(18-16(26)15(25)17(27)20(29-18)30-2)23-19(28)13-7-12(8-22-13)31-9-11-5-3-4-6-21-11/h3-6,10,12-18,20,22,24-27H,7-9H2,1-2H3,(H,23,28)
InChIKeyQISPYBSUSXGYPY-UHFFFAOYSA-N
XLogP-0.92
TPSA144.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 5-0.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide (CID 11213632) is N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(SCc3ccccn3)CN2)C(C)O)C(O)C(O)C1O.
What is the InChIKey of N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide?
The InChIKey is QISPYBSUSXGYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6S2/c1-10(24)14(18-16(26)15(25)17(27)20(29-18)30-2)23-19(28)13-7-12(8-22-13)31-9-11-5-3-4-6-21-11/h3-6,10,12-18,20,22,24-27H,7-9H2,1-2H3,(H,23,28).
What are the key properties of N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide?
N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide has a molecular weight of 473.62 g/mol, XLogP of -0.92, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(pyridin-2-ylmethylsulfanyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11213632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).