[3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate

C25H31N7O6 — CID 58783660

About [3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate

[3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (PubChem CID 58783660) has the molecular formula C25H31N7O6 and a molecular weight of 525.57 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
• PubChem CID: 58783660
• Molecular Formula: C25H31N7O6
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.23
• IUPAC Name: [3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
• SMILES: CN(CC(N)=O)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)NC=O)n12
• InChI: InChI=1S/C25H31N7O6/c1-25(2,27-16-33)23(35)28-19(15-37-13-17-8-5-4-6-9-17)22-30-29-21-11-7-10-18(32(21)22)14-38-24(36)31(3)12-20(26)34/h4-11,16,19H,12-15H2,1-3H3,(H2,26,34)(H,27,33)(H,28,35)/t19-/m1/s1
• InChIKey: OXCNEKFUIQEXQI-LJQANCHMSA-N
• XLogP: 0.68
• TPSA: 170.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate (CID 58783660) is [3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate.

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

The canonical SMILES for [3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is CN(CC(N)=O)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)NC=O)n12.

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

The InChIKey is OXCNEKFUIQEXQI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N7O6/c1-25(2,27-16-33)23(35)28-19(15-37-13-17-8-5-4-6-9-17)22-30-29-21-11-7-10-18(32(21)22)14-38-24(36)31(3)12-20(26)34/h4-11,16,19H,12-15H2,1-3H3,(H2,26,34)(H,27,33)(H,28,35)/t19-/m1/s1.

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

[3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate has a molecular weight of 525.57 g/mol, XLogP of 0.68, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[(2-formamido-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate is sourced from PubChem (CID 58783660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).