methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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

C46H40N8O5S2 — CID 156821919

About methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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

methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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 156821919) has the molecular formula C46H40N8O5S2 and a molecular weight of 849.01 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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: methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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: 156821919
• Molecular Formula: C46H40N8O5S2
• Molecular Weight: 849.01 g/mol
• Exact Mass: 848.26
• IUPAC Name: methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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: COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)NCc4ccc(S(=O)(=O)Nc5ccc(C6CC6)c6c(C#N)c[nH]c56)cc4)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C46H40N8O5S2/c1-25-26(2)60-46-40(25)42(50-38(21-39(55)59-4)44-52-51-27(3)54(44)46)32-13-7-29(8-14-32)30-9-15-33(16-10-30)45(56)49-23-28-5-17-35(18-6-28)61(57,58)53-37-20-19-36(31-11-12-31)41-34(22-47)24-48-43(37)41/h5-10,13-20,24,31,38,48,53H,11-12,21,23H2,1-4H3,(H,49,56)/t38-/m0/s1
• InChIKey: UFXDHKRXEZFLSW-LHEWISCISA-N
• XLogP: 8.34
• TPSA: 184.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.01
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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 methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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 156821919) is methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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 methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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 methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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 COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)NCc4ccc(S(=O)(=O)Nc5ccc(C6CC6)c6c(C#N)c[nH]c56)cc4)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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 UFXDHKRXEZFLSW-LHEWISCISA-N. The full InChI is InChI=1S/C46H40N8O5S2/c1-25-26(2)60-46-40(25)42(50-38(21-39(55)59-4)44-52-51-27(3)54(44)46)32-13-7-29(8-14-32)30-9-15-33(16-10-30)45(56)49-23-28-5-17-35(18-6-28)61(57,58)53-37-20-19-36(31-11-12-31)41-34(22-47)24-48-43(37)41/h5-10,13-20,24,31,38,48,53H,11-12,21,23H2,1-4H3,(H,49,56)/t38-/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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?

methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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 849.01 g/mol, XLogP of 8.34, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-cyclopropyl-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 156821919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).