2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide

C24H28N6O2 — CID 44332921

IUPAC2-[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILESC1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)CC(=O)NCC3=CC=CC=C3N4C=NC=N4
InChIInChI=1S/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/t20-,21+/m0/s1
InChIKeyHBYFSEDQMHZTES-LEWJYISDSA-N
MW432.50 g/mol
LogP1.80
Rot. Bonds8

About 2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide

2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide (PubChem CID 44332921) has the molecular formula C24H28N6O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide
PubChem CID44332921
Molecular FormulaC24H28N6O2
Molecular Weight432.50 g/mol
Exact Mass432.23
IUPAC Name2-[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILESC1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)CC(=O)NCC3=CC=CC=C3N4C=NC=N4
InChIInChI=1S/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/t20-,21+/m0/s1
InChIKeyHBYFSEDQMHZTES-LEWJYISDSA-N
XLogP1.80
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity626

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide?
The IUPAC name of 2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide (CID 44332921) is 2-[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide?
The canonical SMILES for 2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide is C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)CC(=O)NCC3=CC=CC=C3N4C=NC=N4.
What is the InChIKey of 2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide?
The InChIKey is HBYFSEDQMHZTES-LEWJYISDSA-N. The full InChI is InChI=1S/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/t20-,21+/m0/s1.
What are the key properties of 2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide?
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide has a molecular weight of 432.50 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide is sourced from PubChem (CID 44332921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).