[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate

C28H38N6O5 — CID 58783774

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate (PubChem CID 58783774) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate.

Molecular Properties

• Compound Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate
• PubChem CID: 58783774
• Molecular Formula: C28H38N6O5
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.29
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate
• SMILES: CC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3C(C)C)NC(=O)C(C)(C)N)n12
• InChI: InChI=1S/C28H38N6O5/c1-18(2)22-12-8-7-10-20(22)15-38-17-23(30-26(36)28(4,5)29)25-32-31-24-13-9-11-21(34(24)25)16-39-27(37)33(6)14-19(3)35/h7-13,18,23H,14-17,29H2,1-6H3,(H,30,36)/t23-/m1/s1
• InChIKey: UFSCTJMAKZZHSN-HSZRJFAPSA-N
• XLogP: 3.12
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.12
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-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate?

The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate (CID 58783774) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate.

What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate?

The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate is CC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3C(C)C)NC(=O)C(C)(C)N)n12.

What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate?

The InChIKey is UFSCTJMAKZZHSN-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H38N6O5/c1-18(2)22-12-8-7-10-20(22)15-38-17-23(30-26(36)28(4,5)29)25-32-31-24-13-9-11-21(34(24)25)16-39-27(37)33(6)14-19(3)35/h7-13,18,23H,14-17,29H2,1-6H3,(H,30,36)/t23-/m1/s1.

What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate has a molecular weight of 538.65 g/mol, XLogP of 3.12, 12 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-[(2-propan-2-ylphenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate is sourced from PubChem (CID 58783774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).