benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate

C19H25N5O3 — CID 51929791

About benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 51929791) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 51929791
• Molecular Formula: C19H25N5O3
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.20
• IUPAC Name: benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H25N5O3/c1-13(2)17(21-19(26)27-12-14-7-4-3-5-8-14)18(25)20-11-16-23-22-15-9-6-10-24(15)16/h3-5,7-8,13,17H,6,9-12H2,1-2H3,(H,20,25)(H,21,26)/t17-/m1/s1
• InChIKey: FYEJPHHOLJTLMF-QGZVFWFLSA-N
• XLogP: 1.79
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 51929791) is benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1nnc2n1CCC2.

What is the InChIKey of benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FYEJPHHOLJTLMF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-13(2)17(21-19(26)27-12-14-7-4-3-5-8-14)18(25)20-11-16-23-22-15-9-6-10-24(15)16/h3-5,7-8,13,17H,6,9-12H2,1-2H3,(H,20,25)(H,21,26)/t17-/m1/s1.

What are the key properties of benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 371.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 51929791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).