2-[(9S)-7-[4-[4-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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

C45H38F2N8O5S2 — CID 174185631

About 2-[(9S)-7-[4-[4-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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 174185631) has the molecular formula C45H38F2N8O5S2 and a molecular weight of 872.98 g/mol. Its IUPAC name is 2-[(9S)-7-[4-[4-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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: 174185631
• Molecular Formula: C45H38F2N8O5S2
• Molecular Weight: 872.98 g/mol
• Exact Mass: 872.24
• IUPAC Name: 2-[(9S)-7-[4-[4-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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: CCc1ccc(NS(=O)(=O)c2ccc([C@@H](C)NC(=O)c3ccc(-c4ccc(C5=N[C@@H](CC(=O)O)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)c(F)c3F)cc2)c2[nH]cc(C#N)c12
• InChI: InChI=1S/C45H38F2N8O5S2/c1-6-26-13-18-34(42-38(26)30(20-48)21-49-42)54-62(59,60)31-14-11-27(12-15-31)23(3)50-44(58)33-17-16-32(39(46)40(33)47)28-7-9-29(10-8-28)41-37-22(2)24(4)61-45(37)55-25(5)52-53-43(55)35(51-41)19-36(56)57/h7-18,21,23,35,49,54H,6,19H2,1-5H3,(H,50,58)(H,56,57)/t23-,35+/m1/s1
• InChIKey: YEKZLBBSOLQRIJ-LUWBXXKHSA-N
• XLogP: 8.77
• TPSA: 195.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.98
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-[4-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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 174185631) is 2-[(9S)-7-[4-[4-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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 CCc1ccc(NS(=O)(=O)c2ccc([C@@H](C)NC(=O)c3ccc(-c4ccc(C5=N[C@@H](CC(=O)O)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)c(F)c3F)cc2)c2[nH]cc(C#N)c12.

What is the InChIKey of 2-[(9S)-7-[4-[4-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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 YEKZLBBSOLQRIJ-LUWBXXKHSA-N. The full InChI is InChI=1S/C45H38F2N8O5S2/c1-6-26-13-18-34(42-38(26)30(20-48)21-49-42)54-62(59,60)31-14-11-27(12-15-31)23(3)50-44(58)33-17-16-32(39(46)40(33)47)28-7-9-29(10-8-28)41-37-22(2)24(4)61-45(37)55-25(5)52-53-43(55)35(51-41)19-36(56)57/h7-18,21,23,35,49,54H,6,19H2,1-5H3,(H,50,58)(H,56,57)/t23-,35+/m1/s1.

What are the key properties of 2-[(9S)-7-[4-[4-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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 872.98 g/mol, XLogP of 8.77, 11 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-[[(1R)-1-[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]ethyl]carbamoyl]-2,3-difluorophenyl]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 174185631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).