(2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C18H25N7O2 — CID 56760581

IUPAC(2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Nc3cc(C)ccc3C)nn2)CN1
InChIInChI=1S/C18H25N7O2/c1-11-4-5-12(2)15(6-11)22-18(27)21-8-13-10-25(24-23-13)14-7-16(20-9-14)17(26)19-3/h4-6,10,14,16,20H,7-9H2,1-3H3,(H,19,26)(H2,21,22,27)/t14-,16+/m1/s1
InChIKeyFFDAQYBVGDKCPW-ZBFHGGJFSA-N
MW371.45 g/mol
LogP0.87
Rot. Bonds5

About (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56760581) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56760581
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name(2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Nc3cc(C)ccc3C)nn2)CN1
InChIInChI=1S/C18H25N7O2/c1-11-4-5-12(2)15(6-11)22-18(27)21-8-13-10-25(24-23-13)14-7-16(20-9-14)17(26)19-3/h4-6,10,14,16,20H,7-9H2,1-3H3,(H,19,26)(H2,21,22,27)/t14-,16+/m1/s1
InChIKeyFFDAQYBVGDKCPW-ZBFHGGJFSA-N
XLogP0.87
TPSA112.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56760581) is (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](n2cc(CNC(=O)Nc3cc(C)ccc3C)nn2)CN1.
What is the InChIKey of (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is FFDAQYBVGDKCPW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-11-4-5-12(2)15(6-11)22-18(27)21-8-13-10-25(24-23-13)14-7-16(20-9-14)17(26)19-3/h4-6,10,14,16,20H,7-9H2,1-3H3,(H,19,26)(H2,21,22,27)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[[(2,5-dimethylphenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56760581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).