2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide

C120H146Cl3N21O13 — CID 158450336

About 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide

2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide (PubChem CID 158450336) has the molecular formula C120H146Cl3N21O13 and a molecular weight of 2196.98 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide
• PubChem CID: 158450336
• Molecular Formula: C120H146Cl3N21O13
• Molecular Weight: 2196.98 g/mol
• Exact Mass: 2194.05
• IUPAC Name: 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NC(CCCc1ccccc1)c1[nH]nc2ccc(Cl)cc12.CC(C)(C)C(=O)NC(CCCc1ccccc1)c1noc2ccc(Cl)cc12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(-c3ccccc3)cc(Cl)cn12.CNC(=O)OCC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1.CNC(=O)OCC1CCn2c(nnc2[C@@H](COCc2ccccc2)CC(=O)C(C)(C)N)C1
• InChI: InChI=1S/C28H36N6O4.C25H26ClN5O2.C23H33N5O4.C22H26ClN3O.C22H25ClN2O2/c1-27(2,29)25(35)31-22(18-37-17-20-10-6-4-7-11-20)24-33-32-23-16-28(14-15-34(23)24,19-38-26(36)30-3)21-12-8-5-9-13-21;1-25(2,27)24(32)28-21(16-33-15-17-9-5-3-6-10-17)23-30-29-22-20(13-19(26)14-31(22)23)18-11-7-4-8-12-18;1-23(2,24)19(29)12-18(15-31-13-16-7-5-4-6-8-16)21-27-26-20-11-17(9-10-28(20)21)14-32-22(30)25-3;1-22(2,3)21(27)24-19(11-7-10-15-8-5-4-6-9-15)20-17-14-16(23)12-13-18(17)25-26-20;1-22(2,3)21(26)24-18(11-7-10-15-8-5-4-6-9-15)20-17-14-16(23)12-13-19(17)27-25-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,36)(H,31,35);3-14,21H,15-16,27H2,1-2H3,(H,28,32);4-8,17-18H,9-15,24H2,1-3H3,(H,25,30);4-6,8-9,12-14,19H,7,10-11H2,1-3H3,(H,24,27)(H,25,26);4-6,8-9,12-14,18H,7,10-11H2,1-3H3,(H,24,26)/t22-,28?;21-;17?,18-;;/m111../s1
• InChIKey: HDXCOPBCTHOKKW-CTTSGBMUSA-N
• XLogP: 20.13
• TPSA: 462.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2196.98
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide?

The IUPAC name of 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide (CID 158450336) is 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide?

The canonical SMILES for 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(CCCc1ccccc1)c1[nH]nc2ccc(Cl)cc12.CC(C)(C)C(=O)NC(CCCc1ccccc1)c1noc2ccc(Cl)cc12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(-c3ccccc3)cc(Cl)cn12.CNC(=O)OCC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1.CNC(=O)OCC1CCn2c(nnc2[C@@H](COCc2ccccc2)CC(=O)C(C)(C)N)C1.

What is the InChIKey of 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide?

The InChIKey is HDXCOPBCTHOKKW-CTTSGBMUSA-N. The full InChI is InChI=1S/C28H36N6O4.C25H26ClN5O2.C23H33N5O4.C22H26ClN3O.C22H25ClN2O2/c1-27(2,29)25(35)31-22(18-37-17-20-10-6-4-7-11-20)24-33-32-23-16-28(14-15-34(23)24,19-38-26(36)30-3)21-12-8-5-9-13-21;1-25(2,27)24(32)28-21(16-33-15-17-9-5-3-6-10-17)23-30-29-22-20(13-19(26)14-31(22)23)18-11-7-4-8-12-18;1-23(2,24)19(29)12-18(15-31-13-16-7-5-4-6-8-16)21-27-26-20-11-17(9-10-28(20)21)14-32-22(30)25-3;1-22(2,3)21(27)24-19(11-7-10-15-8-5-4-6-9-15)20-17-14-16(23)12-13-18(17)25-26-20;1-22(2,3)21(26)24-18(11-7-10-15-8-5-4-6-9-15)20-17-14-16(23)12-13-19(17)27-25-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,36)(H,31,35);3-14,21H,15-16,27H2,1-2H3,(H,28,32);4-8,17-18H,9-15,24H2,1-3H3,(H,25,30);4-6,8-9,12-14,19H,7,10-11H2,1-3H3,(H,24,27)(H,25,26);4-6,8-9,12-14,18H,7,10-11H2,1-3H3,(H,24,26)/t22-,28?;21-;17?,18-;;/m111../s1.

What are the key properties of 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide?

2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide has a molecular weight of 2196.98 g/mol, XLogP of 20.13, 40 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-(6-chloro-8-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;[3-[(2S)-5-amino-5-methyl-4-oxo-1-phenylmethoxyhexan-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;N-[1-(5-chloro-1,2-benzoxazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide;N-[1-(5-chloro-2H-indazol-3-yl)-4-phenylbutyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 158450336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).