tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C47H43ClN8O5S2 — CID 156822032

About tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 156822032) has the molecular formula C47H43ClN8O5S2 and a molecular weight of 899.50 g/mol. Its IUPAC name is tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 156822032
• Molecular Formula: C47H43ClN8O5S2
• Molecular Weight: 899.50 g/mol
• Exact Mass: 898.25
• IUPAC Name: tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: Cc1sc2c(c1C)C(c1ccc(-c3ccc(C(=O)NCc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4)c(Cl)c3)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C47H43ClN8O5S2/c1-25-8-19-37(43-40(25)33(22-49)24-50-43)55-63(59,60)34-16-9-29(10-17-34)23-51-45(58)35-18-15-32(20-36(35)48)30-11-13-31(14-12-30)42-41-26(2)27(3)62-46(41)56-28(4)53-54-44(56)38(52-42)21-39(57)61-47(5,6)7/h8-20,24,38,50,55H,21,23H2,1-7H3,(H,51,58)/t38-/m0/s1
• InChIKey: CKASQWNUEAFKAM-LHEWISCISA-N
• XLogP: 9.59
• TPSA: 184.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.50
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 156822032) is tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is Cc1sc2c(c1C)C(c1ccc(-c3ccc(C(=O)NCc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4)c(Cl)c3)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is CKASQWNUEAFKAM-LHEWISCISA-N. The full InChI is InChI=1S/C47H43ClN8O5S2/c1-25-8-19-37(43-40(25)33(22-49)24-50-43)55-63(59,60)34-16-9-29(10-17-34)23-51-45(58)35-18-15-32(20-36(35)48)30-11-13-31(14-12-30)42-41-26(2)27(3)62-46(41)56-28(4)53-54-44(56)38(52-42)21-39(57)61-47(5,6)7/h8-20,24,38,50,55H,21,23H2,1-7H3,(H,51,58)/t38-/m0/s1.

What are the key properties of tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 899.50 g/mol, XLogP of 9.59, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(9S)-7-[4-[3-chloro-4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 156822032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).