2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide — IUPAC name, SMILES, InChIKey & properties

Name: 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide

2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide (PubChem CID 123331021) has the molecular formula C64H80BrN15O9 and a molecular weight of 1283.34 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name	2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
PubChem CID	123331021
Molecular Formula	C64H80BrN15O9
Molecular Weight	1283.34 g/mol
Exact Mass	1281.54
IUPAC Name	2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide
SMILES	CC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12.CCCNC(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.Cc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1
InChI	InChI=1S/C24H32N6O4.C20H23BrN4O3.C20H25N5O2/c1-4-13-26-23(32)34-15-18-11-8-12-20-28-29-21(30(18)20)19(27-22(31)24(2,3)25)16-33-14-17-9-6-5-7-10-17;1-20(2,3)19(27)22-15(12-28-11-13-7-5-4-6-8-13)17-23-24-18-16(26)9-14(21)10-25(17)18;1-14-9-10-17-23-24-18(25(17)11-14)16(22-19(26)20(2,3)21)13-27-12-15-7-5-4-6-8-15/h5-12,19H,4,13-16,25H2,1-3H3,(H,26,32)(H,27,31);4-10,15,26H,11-12H2,1-3H3,(H,22,27);4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t19-;15-;16-/m111/s1
InChIKey	SFZQYTDDZZQJSW-NHNNFPIDSA-N
XLogP	8.24
TPSA	316.16 Å²
H-Bond Donors	7
H-Bond Acceptors	20
Rotatable Bonds	24
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1283.34
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Analyze 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?

The IUPAC name of 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide (CID 123331021) is 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide.

What is the SMILES notation for 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?

The canonical SMILES for 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12.CCCNC(=O)OCc1cccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n12.Cc1ccc2nnc([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)n2c1.

What is the InChIKey of 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?

The InChIKey is SFZQYTDDZZQJSW-NHNNFPIDSA-N. The full InChI is InChI=1S/C24H32N6O4.C20H23BrN4O3.C20H25N5O2/c1-4-13-26-23(32)34-15-18-11-8-12-20-28-29-21(30(18)20)19(27-22(31)24(2,3)25)16-33-14-17-9-6-5-7-10-17;1-20(2,3)19(27)22-15(12-28-11-13-7-5-4-6-8-13)17-23-24-18-16(26)9-14(21)10-25(17)18;1-14-9-10-17-23-24-18(25(17)11-14)16(22-19(26)20(2,3)21)13-27-12-15-7-5-4-6-8-15/h5-12,19H,4,13-16,25H2,1-3H3,(H,26,32)(H,27,31);4-10,15,26H,11-12H2,1-3H3,(H,22,27);4-11,16H,12-13,21H2,1-3H3,(H,22,26)/t19-;15-;16-/m111/s1.

What are the key properties of 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide?

Where does this data come from?

All data for 2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-propylcarbamate;N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 123331021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).