[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate

C25H38N6O5 — CID 58784233

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate (PubChem CID 58784233) has the molecular formula C25H38N6O5 and a molecular weight of 502.62 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
• PubChem CID: 58784233
• Molecular Formula: C25H38N6O5
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.29
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
• SMILES: CC(OC[C@@H](NC(=O)C(C)(C)N)c1nnc2cccc(COC(=O)N3CCOCC3)n12)C1CCCC1
• InChI: InChI=1S/C25H38N6O5/c1-17(18-7-4-5-8-18)35-16-20(27-23(32)25(2,3)26)22-29-28-21-10-6-9-19(31(21)22)15-36-24(33)30-11-13-34-14-12-30/h6,9-10,17-18,20H,4-5,7-8,11-16,26H2,1-3H3,(H,27,32)/t17?,20-/m1/s1
• InChIKey: XMQARNXPNHNMHM-UUSAFJCLSA-N
• XLogP: 2.19
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate (CID 58784233) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate is CC(OC[C@@H](NC(=O)C(C)(C)N)c1nnc2cccc(COC(=O)N3CCOCC3)n12)C1CCCC1.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?

The InChIKey is XMQARNXPNHNMHM-UUSAFJCLSA-N. The full InChI is InChI=1S/C25H38N6O5/c1-17(18-7-4-5-8-18)35-16-20(27-23(32)25(2,3)26)22-29-28-21-10-6-9-19(31(21)22)15-36-24(33)30-11-13-34-14-12-30/h6,9-10,17-18,20H,4-5,7-8,11-16,26H2,1-3H3,(H,27,32)/t17?,20-/m1/s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-(1-cyclopentylethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 58784233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).