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

C26H35N7O5 — CID 58783646

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

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate (PubChem CID 58783646) has the molecular formula C26H35N7O5 and a molecular weight of 525.61 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-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate.

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-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 58783646
• Molecular Formula: C26H35N7O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.27
• IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate
• SMILES: CN(C)C(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12
• InChI: InChI=1S/C26H35N7O5/c1-26(2,27)24(35)28-20(17-37-15-18-10-7-6-8-11-18)23-30-29-21-13-9-12-19(33(21)23)16-38-25(36)32(5)14-22(34)31(3)4/h6-13,20H,14-17,27H2,1-5H3,(H,28,35)/t20-/m1/s1
• InChIKey: MJDJNSKEXMFRQT-HXUWFJFHSA-N
• XLogP: 1.50
• TPSA: 144.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	1.50
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-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate?

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-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate (CID 58783646) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate.

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-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate?

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-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate is CN(C)C(=O)CN(C)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-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate?

The InChIKey is MJDJNSKEXMFRQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N7O5/c1-26(2,27)24(35)28-20(17-37-15-18-10-7-6-8-11-18)23-30-29-21-13-9-12-19(33(21)23)16-38-25(36)32(5)14-22(34)31(3)4/h6-13,20H,14-17,27H2,1-5H3,(H,28,35)/t20-/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-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate?

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate has a molecular weight of 525.61 g/mol, XLogP of 1.50, 11 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-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-[2-(dimethylamino)-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 58783646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).