tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

C43H39ClF3N9O3S — CID 135219441

About tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (PubChem CID 135219441) has the molecular formula C43H39ClF3N9O3S and a molecular weight of 854.36 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
• PubChem CID: 135219441
• Molecular Formula: C43H39ClF3N9O3S
• Molecular Weight: 854.36 g/mol
• Exact Mass: 853.25
• IUPAC Name: tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CNC(=O)C(F)(F)F)c1nnc(Cc3ccc(C4=N[C@@H](CC(=O)OC(C)(C)C)c5nnc(C)n5-c5ccccc54)cc3)n1-2
• InChI: InChI=1S/C43H39ClF3N9O3S/c1-22-23(2)60-40-35(22)37(27-15-17-28(44)18-16-27)50-31(21-48-41(58)43(45,46)47)39-54-52-33(56(39)40)19-25-11-13-26(14-12-25)36-29-9-7-8-10-32(29)55-24(3)51-53-38(55)30(49-36)20-34(57)59-42(4,5)6/h7-18,30-31H,19-21H2,1-6H3,(H,48,58)/t30-,31-/m0/s1
• InChIKey: KRARKGNPOLPJQB-CONSDPRKSA-N
• XLogP: 8.27
• TPSA: 141.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.36
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (CID 135219441) is tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CNC(=O)C(F)(F)F)c1nnc(Cc3ccc(C4=N[C@@H](CC(=O)OC(C)(C)C)c5nnc(C)n5-c5ccccc54)cc3)n1-2.

What is the InChIKey of tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The InChIKey is KRARKGNPOLPJQB-CONSDPRKSA-N. The full InChI is InChI=1S/C43H39ClF3N9O3S/c1-22-23(2)60-40-35(22)37(27-15-17-28(44)18-16-27)50-31(21-48-41(58)43(45,46)47)39-54-52-33(56(39)40)19-25-11-13-26(14-12-25)36-29-9-7-8-10-32(29)55-24(3)51-53-38(55)30(49-36)20-34(57)59-42(4,5)6/h7-18,30-31H,19-21H2,1-6H3,(H,48,58)/t30-,31-/m0/s1.

What are the key properties of tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate has a molecular weight of 854.36 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4S)-6-[4-[[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-9-[[(2,2,2-trifluoroacetyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is sourced from PubChem (CID 135219441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).