(3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

C16H25N5O2 — CID 94173674

About (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 94173674) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 94173674
• Molecular Formula: C16H25N5O2
• Molecular Weight: 319.41 g/mol
• Exact Mass: 319.20
• IUPAC Name: (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CC(C)CN1C[C@@H](C(=O)N[C@@H](C)c2nnc3n2CCC3)CC1=O
• InChI: InChI=1S/C16H25N5O2/c1-10(2)8-20-9-12(7-14(20)22)16(23)17-11(3)15-19-18-13-5-4-6-21(13)15/h10-12H,4-9H2,1-3H3,(H,17,23)/t11-,12-/m0/s1
• InChIKey: YSDGKYDPVSZEDC-RYUDHWBXSA-N
• XLogP: 0.91
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.41
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 94173674) is (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is CC(C)CN1C[C@@H](C(=O)N[C@@H](C)c2nnc3n2CCC3)CC1=O.

What is the InChIKey of (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is YSDGKYDPVSZEDC-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-10(2)8-20-9-12(7-14(20)22)16(23)17-11(3)15-19-18-13-5-4-6-21(13)15/h10-12H,4-9H2,1-3H3,(H,17,23)/t11-,12-/m0/s1.

What are the key properties of (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?

(3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94173674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).