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

C27H34N8O4 — CID 58784068

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

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate (PubChem CID 58784068) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 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 N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate.

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 N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 58784068
• Molecular Formula: C27H34N8O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate
• SMILES: CN(Cc1ccnn1C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
• InChI: InChI=1S/C27H34N8O4/c1-27(2,28)25(36)30-22(18-38-16-19-9-6-5-7-10-19)24-32-31-23-12-8-11-21(35(23)24)17-39-26(37)33(3)15-20-13-14-29-34(20)4/h5-14,22H,15-18,28H2,1-4H3,(H,30,36)/t22-/m1/s1
• InChIKey: QWVWMYWSYNMRTM-JOCHJYFZSA-N
• XLogP: 2.34
• TPSA: 141.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate?

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 N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate (CID 58784068) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate.

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 N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate?

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 N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate is CN(Cc1ccnn1C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)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 N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate?

The InChIKey is QWVWMYWSYNMRTM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-27(2,28)25(36)30-22(18-38-16-19-9-6-5-7-10-19)24-32-31-23-12-8-11-21(35(23)24)17-39-26(37)33(3)15-20-13-14-29-34(20)4/h5-14,22H,15-18,28H2,1-4H3,(H,30,36)/t22-/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 N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate has a molecular weight of 534.62 g/mol, XLogP of 2.34, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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 N-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58784068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).