tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride

C117H126Cl5F6N24O17S3- — CID 159954561

About tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride

tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride (PubChem CID 159954561) has the molecular formula C117H126Cl5F6N24O17S3- and a molecular weight of 2527.90 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride
• PubChem CID: 159954561
• Molecular Formula: C117H126Cl5F6N24O17S3-
• Molecular Weight: 2527.90 g/mol
• Exact Mass: 2523.72
• IUPAC Name: tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride
• SMILES: CC(Cl)OC(=O)N(C)c1ncccc1CCC(=O)CN(C)C(=O)OC(C)(C)C.CC(OC(=O)N(C)c1ncccc1CCC(=O)CN(C)C(=O)OC(C)(C)C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F.Cl.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C41H45F2N8O6S.C35H35F2N8O5S.C22H17F2N5OS.C19H28ClN3O5.4ClH/c1-26(37-47-35(22-58-37)29-12-10-28(20-44)11-13-29)41(55,33-19-31(42)15-17-34(33)43)23-51-25-50(24-46-51)27(2)56-39(54)49(7)36-30(9-8-18-45-36)14-16-32(52)21-48(6)38(53)57-40(3,4)5;1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24;1-13(20)27-18(26)23(6)16-14(8-7-11-21-16)9-10-15(24)12-22(5)17(25)28-19(2,3)4;;;;/h8-13,15,17-19,22,24-27,55H,14,16,21,23H2,1-7H3;5-14,18,20-23,39,48H,16-17,19H2,1-4H3;2-8,10,12-14,30H,11H2,1H3;7-8,11,13H,9-10,12H2,1-6H3;4*1H/q2*+1;;;;;;/p-3/t26-,27?,41+;22-,23?,35+;14-,22+;;;;;/m000...../s1
• InChIKey: KLBLTUWDANJCIS-DWNBOZSLSA-K
• XLogP: 10.56
• TPSA: 503.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 40
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2527.90
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride?

The IUPAC name of tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride (CID 159954561) is tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride.

What is the SMILES notation for tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride?

The canonical SMILES for tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride is CC(Cl)OC(=O)N(C)c1ncccc1CCC(=O)CN(C)C(=O)OC(C)(C)C.CC(OC(=O)N(C)c1ncccc1CCC(=O)CN(C)C(=O)OC(C)(C)C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F.Cl.[Cl-].[Cl-].[Cl-].

What is the InChIKey of tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride?

The InChIKey is KLBLTUWDANJCIS-DWNBOZSLSA-K. The full InChI is InChI=1S/C41H45F2N8O6S.C35H35F2N8O5S.C22H17F2N5OS.C19H28ClN3O5.4ClH/c1-26(37-47-35(22-58-37)29-12-10-28(20-44)11-13-29)41(55,33-19-31(42)15-17-34(33)43)23-51-25-50(24-46-51)27(2)56-39(54)49(7)36-30(9-8-18-45-36)14-16-32(52)21-48(6)38(53)57-40(3,4)5;1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24;1-13(20)27-18(26)23(6)16-14(8-7-11-21-16)9-10-15(24)12-22(5)17(25)28-19(2,3)4;;;;/h8-13,15,17-19,22,24-27,55H,14,16,21,23H2,1-7H3;5-14,18,20-23,39,48H,16-17,19H2,1-4H3;2-8,10,12-14,30H,11H2,1H3;7-8,11,13H,9-10,12H2,1-6H3;4*1H/q2*+1;;;;;;/p-3/t26-,27?,41+;22-,23?,35+;14-,22+;;;;;/m000...../s1.

What are the key properties of tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride?

tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride has a molecular weight of 2527.90 g/mol, XLogP of 10.56, 40 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;tert-butyl N-[4-[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate;[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile;trichloride;hydrochloride is sourced from PubChem (CID 159954561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).