2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate

C161H197Br2ClN38O23+4 — CID 157254821

IUPAC2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1[nH]nc2c(-c3ccccc3)cc(Cl)c[n+]12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nc[n+]2cccc(COC(=O)N3CC[C@H](O)C3)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nc[n+]2cccc(COC(=O)NCCO)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(C#N)cn12.CNC(=O)OCC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)C)C1.Cc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nc[n+]2ccc(Br)cn12
InChIInChI=1S/C29H37N5O4.C25H26ClN5O2.C25H32N6O5.C23H30N6O5.C20H24BrN5O2.C20H22N6O2.C19H22BrN5O3/c1-28(2,3)26(35)31-23(19-37-18-21-11-7-5-8-12-21)25-33-32-24-17-29(15-16-34(24)25,20-38-27(36)30-4)22-13-9-6-10-14-22;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;1-25(2,26)23(33)28-21(16-35-14-18-7-4-3-5-8-18)22-27-17-30-11-6-9-19(31(22)30)15-36-24(34)29-12-10-20(32)13-29;1-23(2,24)21(31)27-19(15-33-13-17-7-4-3-5-8-17)20-26-16-28-11-6-9-18(29(20)28)14-34-22(32)25-10-12-30;1-14-6-4-5-7-15(14)11-28-12-17(24-19(27)20(2,3)22)18-23-13-25-9-8-16(21)10-26(18)25;1-20(2,22)19(27)23-16(13-28-12-14-6-4-3-5-7-14)18-25-24-17-9-8-15(10-21)11-26(17)18;1-19(2,21)18(27)22-14(11-28-10-12-6-4-3-5-7-12)16-23-24-17-15(26)8-13(20)9-25(16)17/h5-14,23H,15-20H2,1-4H3,(H,30,36)(H,31,35);3-14,21H,15-16,27H2,1-2H3,(H,28,32);3-9,11,17,20-21,32H,10,12-16,26H2,1-2H3;3-9,11,16,19,30H,10,12-15,24H2,1-2H3,(H-,25,27,31,32);4-10,13,17H,11-12,22H2,1-3H3;3-9,11,16H,12-13,22H2,1-2H3,(H,23,27);3-9,14,26H,10-11,21H2,1-2H3,(H,22,27)/p+4/t23-,29?;21-;20-,21+;19-;17-;16-;14-/m1101111/s1
InChIKeyCRNGTVRFZVFXSD-HSIYYASGSA-R
MW3227.85 g/mol
LogP14.63
Rot. Bonds58

About 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate

2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate (PubChem CID 157254821) has the molecular formula C161H197Br2ClN38O23+4 and a molecular weight of 3227.85 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate
PubChem CID157254821
Molecular FormulaC161H197Br2ClN38O23+4
Molecular Weight3227.85 g/mol
Exact Mass3223.34
IUPAC Name2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1[nH]nc2c(-c3ccccc3)cc(Cl)c[n+]12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nc[n+]2cccc(COC(=O)N3CC[C@H](O)C3)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nc[n+]2cccc(COC(=O)NCCO)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(C#N)cn12.CNC(=O)OCC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)C)C1.Cc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nc[n+]2ccc(Br)cn12
InChIInChI=1S/C29H37N5O4.C25H26ClN5O2.C25H32N6O5.C23H30N6O5.C20H24BrN5O2.C20H22N6O2.C19H22BrN5O3/c1-28(2,3)26(35)31-23(19-37-18-21-11-7-5-8-12-21)25-33-32-24-17-29(15-16-34(24)25,20-38-27(36)30-4)22-13-9-6-10-14-22;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;1-25(2,26)23(33)28-21(16-35-14-18-7-4-3-5-8-18)22-27-17-30-11-6-9-19(31(22)30)15-36-24(34)29-12-10-20(32)13-29;1-23(2,24)21(31)27-19(15-33-13-17-7-4-3-5-8-17)20-26-16-28-11-6-9-18(29(20)28)14-34-22(32)25-10-12-30;1-14-6-4-5-7-15(14)11-28-12-17(24-19(27)20(2,3)22)18-23-13-25-9-8-16(21)10-26(18)25;1-20(2,22)19(27)23-16(13-28-12-14-6-4-3-5-7-14)18-25-24-17-9-8-15(10-21)11-26(17)18;1-19(2,21)18(27)22-14(11-28-10-12-6-4-3-5-7-12)16-23-24-17-15(26)8-13(20)9-25(16)17/h5-14,23H,15-20H2,1-4H3,(H,30,36)(H,31,35);3-14,21H,15-16,27H2,1-2H3,(H,28,32);3-9,11,17,20-21,32H,10,12-16,26H2,1-2H3;3-9,11,16,19,30H,10,12-15,24H2,1-2H3,(H-,25,27,31,32);4-10,13,17H,11-12,22H2,1-3H3;3-9,11,16H,12-13,22H2,1-2H3,(H,23,27);3-9,14,26H,10-11,21H2,1-2H3,(H,22,27)/p+4/t23-,29?;21-;20-,21+;19-;17-;16-;14-/m1101111/s1
InChIKeyCRNGTVRFZVFXSD-HSIYYASGSA-R
XLogP14.63
TPSA803.18 Ų
H-Bond Donors19
H-Bond Acceptors46
Rotatable Bonds58
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003227.85
LogP ≤ 514.63
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate?
The IUPAC name of 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate (CID 157254821) is 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate.
What is the SMILES notation for 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate?
The canonical SMILES for 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1[nH]nc2c(-c3ccccc3)cc(Cl)c[n+]12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nc[n+]2cccc(COC(=O)N3CC[C@H](O)C3)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nc[n+]2cccc(COC(=O)NCCO)n12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2c(O)cc(Br)cn12.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(C#N)cn12.CNC(=O)OCC1(c2ccccc2)CCn2c(nnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)C)C1.Cc1ccccc1COC[C@@H](NC(=O)C(C)(C)N)c1nc[n+]2ccc(Br)cn12.
What is the InChIKey of 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate?
The InChIKey is CRNGTVRFZVFXSD-HSIYYASGSA-R. The full InChI is InChI=1S/C29H37N5O4.C25H26ClN5O2.C25H32N6O5.C23H30N6O5.C20H24BrN5O2.C20H22N6O2.C19H22BrN5O3/c1-28(2,3)26(35)31-23(19-37-18-21-11-7-5-8-12-21)25-33-32-24-17-29(15-16-34(24)25,20-38-27(36)30-4)22-13-9-6-10-14-22;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;1-25(2,26)23(33)28-21(16-35-14-18-7-4-3-5-8-18)22-27-17-30-11-6-9-19(31(22)30)15-36-24(34)29-12-10-20(32)13-29;1-23(2,24)21(31)27-19(15-33-13-17-7-4-3-5-8-17)20-26-16-28-11-6-9-18(29(20)28)14-34-22(32)25-10-12-30;1-14-6-4-5-7-15(14)11-28-12-17(24-19(27)20(2,3)22)18-23-13-25-9-8-16(21)10-26(18)25;1-20(2,22)19(27)23-16(13-28-12-14-6-4-3-5-7-14)18-25-24-17-9-8-15(10-21)11-26(17)18;1-19(2,21)18(27)22-14(11-28-10-12-6-4-3-5-7-12)16-23-24-17-15(26)8-13(20)9-25(16)17/h5-14,23H,15-20H2,1-4H3,(H,30,36)(H,31,35);3-14,21H,15-16,27H2,1-2H3,(H,28,32);3-9,11,17,20-21,32H,10,12-16,26H2,1-2H3;3-9,11,16,19,30H,10,12-15,24H2,1-2H3,(H-,25,27,31,32);4-10,13,17H,11-12,22H2,1-3H3;3-9,11,16H,12-13,22H2,1-2H3,(H,23,27);3-9,14,26H,10-11,21H2,1-2H3,(H,22,27)/p+4/t23-,29?;21-;20-,21+;19-;17-;16-;14-/m1101111/s1.
What are the key properties of 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate?
2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate has a molecular weight of 3227.85 g/mol, XLogP of 14.63, 58 rotatable bonds, 19 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(6-bromo-8-hydroxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-bromo-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-3-yl)-2-[(2-methylphenyl)methoxy]ethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-chloro-8-phenyl-2H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;2-amino-N-[(1S)-1-(6-cyano-[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[1,2-a]pyridazin-9-ium-5-yl]methyl N-(2-hydroxyethyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate;[3-[(1S)-1-(2,2-dimethylpropanoylamino)-2-phenylmethoxyethyl]-7-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-methylcarbamate is sourced from PubChem (CID 157254821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).