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

C21H38N6O5S — CID 137489752

IUPAC(2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2OC(SC)C(O)C(O)C2O)[C@H](C)n2cc(CN)nn2)N(C)C1
InChIInChI=1S/C21H38N6O5S/c1-5-6-12-7-14(26(3)9-12)20(31)23-15(11(2)27-10-13(8-22)24-25-27)19-17(29)16(28)18(30)21(32-19)33-4/h10-12,14-19,21,28-30H,5-9,22H2,1-4H3,(H,23,31)/t11-,12+,14-,15+,16?,17?,18?,19?,21?/m0/s1
InChIKeyCTXIANZBLLCEHK-GURUODLDSA-N
MW486.64 g/mol
LogP-0.93
Rot. Bonds9

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

(2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (PubChem CID 137489752) has the molecular formula C21H38N6O5S and a molecular weight of 486.64 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
PubChem CID137489752
Molecular FormulaC21H38N6O5S
Molecular Weight486.64 g/mol
Exact Mass486.26
IUPAC Name(2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2OC(SC)C(O)C(O)C2O)[C@H](C)n2cc(CN)nn2)N(C)C1
InChIInChI=1S/C21H38N6O5S/c1-5-6-12-7-14(26(3)9-12)20(31)23-15(11(2)27-10-13(8-22)24-25-27)19-17(29)16(28)18(30)21(32-19)33-4/h10-12,14-19,21,28-30H,5-9,22H2,1-4H3,(H,23,31)/t11-,12+,14-,15+,16?,17?,18?,19?,21?/m0/s1
InChIKeyCTXIANZBLLCEHK-GURUODLDSA-N
XLogP-0.93
TPSA158.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (CID 137489752) is (2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C2OC(SC)C(O)C(O)C2O)[C@H](C)n2cc(CN)nn2)N(C)C1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
The InChIKey is CTXIANZBLLCEHK-GURUODLDSA-N. The full InChI is InChI=1S/C21H38N6O5S/c1-5-6-12-7-14(26(3)9-12)20(31)23-15(11(2)27-10-13(8-22)24-25-27)19-17(29)16(28)18(30)21(32-19)33-4/h10-12,14-19,21,28-30H,5-9,22H2,1-4H3,(H,23,31)/t11-,12+,14-,15+,16?,17?,18?,19?,21?/m0/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide has a molecular weight of 486.64 g/mol, XLogP of -0.93, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-2-[4-(aminomethyl)triazol-1-yl]-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 137489752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).