[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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane

C124H159Cl2N21O14 — CID 157371726

About [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane

[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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane (PubChem CID 157371726) has the molecular formula C124H159Cl2N21O14 and a molecular weight of 2238.67 g/mol. Its IUPAC name is [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane.

Molecular Properties

• Compound Name: [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane
• PubChem CID: 157371726
• Molecular Formula: C124H159Cl2N21O14
• Molecular Weight: 2238.67 g/mol
• Exact Mass: 2236.18
• IUPAC Name: [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane
• SMILES: C.C.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)c1nnc2cc(C(=O)OCc3ccccc3)ccn12.CNC(=O)OCC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1.CNC(=O)OCC1CCn2c(nnc2[C@@H](COCc2ccccc2)NCC(C)(C)C)C1
• InChI: InChI=1S/C28H36N6O4.C27H29N5O4.C23H35N5O3.C22H26ClN3O.C22H25ClN2O2.2CH4/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;1-27(2,28)26(34)29-22(18-35-16-19-9-5-3-6-10-19)24-31-30-23-15-21(13-14-32(23)24)25(33)36-17-20-11-7-4-8-12-20;1-23(2,3)16-25-19(15-30-13-17-8-6-5-7-9-17)21-27-26-20-12-18(10-11-28(20)21)14-31-22(29)24-4;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);3-15,22H,16-18,28H2,1-2H3,(H,29,34);5-9,18-19,25H,10-16H2,1-4H3,(H,24,29);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);2*1H4/t22-,28?;22-;18?,19-;;;;/m111..../s1
• InChIKey: BJVPKMPZFZEPHR-COSQIFIPSA-N
• XLogP: 21.34
• TPSA: 457.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 41
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.67
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane?

The IUPAC name of [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane (CID 157371726) is [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane.

What is the SMILES notation for [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane?

The canonical SMILES for [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane is C.C.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)c1nnc2cc(C(=O)OCc3ccccc3)ccn12.CNC(=O)OCC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1.CNC(=O)OCC1CCn2c(nnc2[C@@H](COCc2ccccc2)NCC(C)(C)C)C1.

What is the InChIKey of [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane?

The InChIKey is BJVPKMPZFZEPHR-COSQIFIPSA-N. The full InChI is InChI=1S/C28H36N6O4.C27H29N5O4.C23H35N5O3.C22H26ClN3O.C22H25ClN2O2.2CH4/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;1-27(2,28)26(34)29-22(18-35-16-19-9-5-3-6-10-19)24-31-30-23-15-21(13-14-32(23)24)25(33)36-17-20-11-7-4-8-12-20;1-23(2,3)16-25-19(15-30-13-17-8-6-5-7-9-17)21-27-26-20-12-18(10-11-28(20)21)14-31-22(29)24-4;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);3-15,22H,16-18,28H2,1-2H3,(H,29,34);5-9,18-19,25H,10-16H2,1-4H3,(H,24,29);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);2*1H4/t22-,28?;22-;18?,19-;;;;/m111..../s1.

What are the key properties of [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane?

[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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane has a molecular weight of 2238.67 g/mol, XLogP of 21.34, 41 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [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;benzyl 3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate;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;[3-[(1S)-1-(2,2-dimethylpropylamino)-2-phenylmethoxyethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate;methane is sourced from PubChem (CID 157371726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).