2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate

C90H105Br2ClN22O12S — CID 158475027

About 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate

2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate (PubChem CID 158475027) has the molecular formula C90H105Br2ClN22O12S and a molecular weight of 1914.30 g/mol. Its IUPAC name is 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate
• PubChem CID: 158475027
• Molecular Formula: C90H105Br2ClN22O12S
• Molecular Weight: 1914.30 g/mol
• Exact Mass: 1910.61
• IUPAC Name: 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3ccccc3)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NCCCCO)n12.CC(C)(N)C(=O)N[C@H](Cc1nc2ccccc2s1)c1nnc2ccc(Cl)cn12.COc1cc(Br)cn2c([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)nnc12
• InChI: InChI=1S/C26H28BrN5O3.C25H34N6O5.C20H24BrN5O3.C19H19ClN6OS/c1-26(2,28)25(33)29-21(17-34-15-18-9-5-3-6-10-18)23-30-31-24-22(13-20(27)14-32(23)24)35-16-19-11-7-4-8-12-19;1-25(2,26)23(33)28-20(17-35-15-18-9-4-3-5-10-18)22-30-29-21-12-8-11-19(31(21)22)16-36-24(34)27-13-6-7-14-32;1-20(2,22)19(27)23-15(12-29-11-13-7-5-4-6-8-13)17-24-25-18-16(28-3)9-14(21)10-26(17)18;1-19(2,21)18(27)23-13(9-16-22-12-5-3-4-6-14(12)28-16)17-25-24-15-8-7-11(20)10-26(15)17/h3-14,21H,15-17,28H2,1-2H3,(H,29,33);3-5,8-12,20,32H,6-7,13-17,26H2,1-2H3,(H,27,34)(H,28,33);4-10,15H,11-12,22H2,1-3H3,(H,23,27);3-8,10,13H,9,21H2,1-2H3,(H,23,27)/t21-;20-;15-;13-/m1111/s1
• InChIKey: HGVCNHRFUMADCG-RWGATUHUSA-N
• XLogP: 11.76
• TPSA: 458.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1914.30
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate?

The IUPAC name of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate (CID 158475027) is 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate.

What is the SMILES notation for 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate?

The canonical SMILES for 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(OCc3ccccc3)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)NCCCCO)n12.CC(C)(N)C(=O)N[C@H](Cc1nc2ccccc2s1)c1nnc2ccc(Cl)cn12.COc1cc(Br)cn2c([C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)nnc12.

What is the InChIKey of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate?

The InChIKey is HGVCNHRFUMADCG-RWGATUHUSA-N. The full InChI is InChI=1S/C26H28BrN5O3.C25H34N6O5.C20H24BrN5O3.C19H19ClN6OS/c1-26(2,28)25(33)29-21(17-34-15-18-9-5-3-6-10-18)23-30-31-24-22(13-20(27)14-32(23)24)35-16-19-11-7-4-8-12-19;1-25(2,26)23(33)28-20(17-35-15-18-9-4-3-5-10-18)22-30-29-21-12-8-11-19(31(21)22)16-36-24(34)27-13-6-7-14-32;1-20(2,22)19(27)23-15(12-29-11-13-7-5-4-6-8-13)17-24-25-18-16(28-3)9-14(21)10-26(17)18;1-19(2,21)18(27)23-13(9-16-22-12-5-3-4-6-14(12)28-16)17-25-24-15-8-7-11(20)10-26(15)17/h3-14,21H,15-17,28H2,1-2H3,(H,29,33);3-5,8-12,20,32H,6-7,13-17,26H2,1-2H3,(H,27,34)(H,28,33);4-10,15H,11-12,22H2,1-3H3,(H,23,27);3-8,10,13H,9,21H2,1-2H3,(H,23,27)/t21-;20-;15-;13-/m1111/s1.

What are the key properties of 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate?

2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate has a molecular weight of 1914.30 g/mol, XLogP of 11.76, 36 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-2-(1,3-benzothiazol-2-yl)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(4-hydroxybutyl)carbamate is sourced from PubChem (CID 158475027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).