(2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide

C16H22N6O2S — CID 72837445

IUPAC(2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CCn2cncn2)CN1Cc1ccsc1
InChIInChI=1S/C16H22N6O2S/c1-17-16(24)14-6-13(8-21(14)7-12-3-5-25-9-12)20-15(23)2-4-22-11-18-10-19-22/h3,5,9-11,13-14H,2,4,6-8H2,1H3,(H,17,24)(H,20,23)/t13-,14+/m1/s1
InChIKeyQPVHZFHRMLOIQH-KGLIPLIRSA-N
MW362.46 g/mol
LogP0.23
Rot. Bonds7

About (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide

(2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide (PubChem CID 72837445) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide
PubChem CID72837445
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name(2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CCn2cncn2)CN1Cc1ccsc1
InChIInChI=1S/C16H22N6O2S/c1-17-16(24)14-6-13(8-21(14)7-12-3-5-25-9-12)20-15(23)2-4-22-11-18-10-19-22/h3,5,9-11,13-14H,2,4,6-8H2,1H3,(H,17,24)(H,20,23)/t13-,14+/m1/s1
InChIKeyQPVHZFHRMLOIQH-KGLIPLIRSA-N
XLogP0.23
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide (CID 72837445) is (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)CCn2cncn2)CN1Cc1ccsc1.
What is the InChIKey of (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide?
The InChIKey is QPVHZFHRMLOIQH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-17-16(24)14-6-13(8-21(14)7-12-3-5-25-9-12)20-15(23)2-4-22-11-18-10-19-22/h3,5,9-11,13-14H,2,4,6-8H2,1H3,(H,17,24)(H,20,23)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide?
(2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72837445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).