3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

C54H60ClFN8O6S2 — CID 159078476

About 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (PubChem CID 159078476) has the molecular formula C54H60ClFN8O6S2 and a molecular weight of 1035.71 g/mol. Its IUPAC name is 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
• PubChem CID: 159078476
• Molecular Formula: C54H60ClFN8O6S2
• Molecular Weight: 1035.71 g/mol
• Exact Mass: 1034.37
• IUPAC Name: 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCc2cc(OCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)ccc2F)C(C)(C)C)cc1
• InChI: InChI=1S/C54H60ClFN8O6S2/c1-29(34-9-11-36(12-10-34)49-31(3)58-28-71-49)23-44(66)43-25-39(65)27-63(43)52(69)50(54(6,7)8)60-45(67)20-15-37-24-40(18-19-41(37)56)70-22-21-57-46(68)26-42-51-62-61-33(5)64(51)53-47(30(2)32(4)72-53)48(59-42)35-13-16-38(55)17-14-35/h9-14,16-19,24,28-29,39,42-43,50,65H,15,20-23,25-27H2,1-8H3,(H,57,68)(H,60,67)/t29-,39-,42+,43+,50-/m1/s1
• InChIKey: KANYRYSYIKCKJR-AETHDAIMSA-N
• XLogP: 9.14
• TPSA: 181.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.71
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The IUPAC name of 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (CID 159078476) is 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The canonical SMILES for 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCc2cc(OCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)ccc2F)C(C)(C)C)cc1.

What is the InChIKey of 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The InChIKey is KANYRYSYIKCKJR-AETHDAIMSA-N. The full InChI is InChI=1S/C54H60ClFN8O6S2/c1-29(34-9-11-36(12-10-34)49-31(3)58-28-71-49)23-44(66)43-25-39(65)27-63(43)52(69)50(54(6,7)8)60-45(67)20-15-37-24-40(18-19-41(37)56)70-22-21-57-46(68)26-42-51-62-61-33(5)64(51)53-47(30(2)32(4)72-53)48(59-42)35-13-16-38(55)17-14-35/h9-14,16-19,24,28-29,39,42-43,50,65H,15,20-23,25-27H2,1-8H3,(H,57,68)(H,60,67)/t29-,39-,42+,43+,50-/m1/s1.

What are the key properties of 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide has a molecular weight of 1035.71 g/mol, XLogP of 9.14, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]-2-fluorophenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 159078476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).