2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid

C43H35FN8O5S2 — CID 170332007

About 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid

2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid (PubChem CID 170332007) has the molecular formula C43H35FN8O5S2 and a molecular weight of 826.94 g/mol. Its IUPAC name is 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid
• PubChem CID: 170332007
• Molecular Formula: C43H35FN8O5S2
• Molecular Weight: 826.94 g/mol
• Exact Mass: 826.22
• IUPAC Name: 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(-c3ccc(C(=O)NCc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4F)cc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C43H35FN8O5S2/c1-22-5-16-34(40-37(22)31(19-45)21-46-40)51-59(56,57)32-15-14-30(33(44)17-32)20-47-42(55)29-12-8-27(9-13-29)26-6-10-28(11-7-26)39-38-23(2)24(3)58-43(38)52-25(4)49-50-41(52)35(48-39)18-36(53)54/h5-17,21,35,46,51H,18,20H2,1-4H3,(H,47,55)(H,53,54)/t35-/m0/s1
• InChIKey: WXCJIPBJJXADLU-DHUJRADRSA-N
• XLogP: 7.82
• TPSA: 195.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.94
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid?

The IUPAC name of 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid (CID 170332007) is 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid.

What is the SMILES notation for 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid?

The canonical SMILES for 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid is Cc1sc2c(c1C)C(c1ccc(-c3ccc(C(=O)NCc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4F)cc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid?

The InChIKey is WXCJIPBJJXADLU-DHUJRADRSA-N. The full InChI is InChI=1S/C43H35FN8O5S2/c1-22-5-16-34(40-37(22)31(19-45)21-46-40)51-59(56,57)32-15-14-30(33(44)17-32)20-47-42(55)29-12-8-27(9-13-29)26-6-10-28(11-7-26)39-38-23(2)24(3)58-43(38)52-25(4)49-50-41(52)35(48-39)18-36(53)54/h5-17,21,35,46,51H,18,20H2,1-4H3,(H,47,55)(H,53,54)/t35-/m0/s1.

What are the key properties of 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid?

2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid has a molecular weight of 826.94 g/mol, XLogP of 7.82, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-2-fluorophenyl]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]acetic acid is sourced from PubChem (CID 170332007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).