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

C25H31N7O5 — CID 58784008

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

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate (PubChem CID 58784008) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate
• PubChem CID: 58784008
• Molecular Formula: C25H31N7O5
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.24
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCNC(=O)C3)n12
• InChI: InChI=1S/C25H31N7O5/c1-25(2,26)23(34)28-19(16-36-14-17-7-4-3-5-8-17)22-30-29-20-10-6-9-18(32(20)22)15-37-24(35)31-12-11-27-21(33)13-31/h3-10,19H,11-16,26H2,1-2H3,(H,27,33)(H,28,34)/t19-/m1/s1
• InChIKey: XLDHLRGRPUGAJD-LJQANCHMSA-N
• XLogP: 0.91
• TPSA: 153.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate (CID 58784008) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate.

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

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCNC(=O)C3)n12.

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

The InChIKey is XLDHLRGRPUGAJD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N7O5/c1-25(2,26)23(34)28-19(16-36-14-17-7-4-3-5-8-17)22-30-29-20-10-6-9-18(32(20)22)15-37-24(35)31-12-11-27-21(33)13-31/h3-10,19H,11-16,26H2,1-2H3,(H,27,33)(H,28,34)/t19-/m1/s1.

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

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 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-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 58784008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).