1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C79H97ClF4N10O10S4 — CID 175865525

About 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175865525) has the molecular formula C79H97ClF4N10O10S4 and a molecular weight of 1586.42 g/mol. Its IUPAC name is 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175865525
• Molecular Formula: C79H97ClF4N10O10S4
• Molecular Weight: 1586.42 g/mol
• Exact Mass: 1584.59
• IUPAC Name: 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CC3CN(CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8F)CCCCC7)CC6)cc5)cc4S(=O)(=O)C(F)(F)F)CC3C2)C(C)(C)C)cc1
• InChI: InChI=1S/C79H97ClF4N10O10S4/c1-51(53-22-24-54(25-23-53)73-52(2)85-50-106-73)86-76(99)69-41-62(95)48-94(69)77(100)74(78(3,4)5)88-71(96)20-14-6-7-15-21-72(97)93-46-57-44-91(45-58(57)47-93)35-34-60(49-105-63-17-11-9-12-18-63)87-68-33-31-64(42-70(68)107(101,102)79(82,83)84)108(103,104)89-75(98)55-26-29-61(30-27-55)92-38-36-90(37-39-92)43-56-16-10-8-13-19-65(56)66-32-28-59(80)40-67(66)81/h9,11-12,17-18,22-33,40,42,50-51,57-58,60,62,69,74,87,95H,6-8,10,13-16,19-21,34-39,41,43-49H2,1-5H3,(H,86,99)(H,88,96)(H,89,98)/t51-,57?,58?,60+,62?,69?,74+/m0/s1
• InChIKey: UQFKDNYTSSMKEJ-GKJKTGTRSA-N
• XLogP: 12.93
• TPSA: 251.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.42
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175865525) is 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CC3CN(CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8F)CCCCC7)CC6)cc5)cc4S(=O)(=O)C(F)(F)F)CC3C2)C(C)(C)C)cc1.

What is the InChIKey of 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is UQFKDNYTSSMKEJ-GKJKTGTRSA-N. The full InChI is InChI=1S/C79H97ClF4N10O10S4/c1-51(53-22-24-54(25-23-53)73-52(2)85-50-106-73)86-76(99)69-41-62(95)48-94(69)77(100)74(78(3,4)5)88-71(96)20-14-6-7-15-21-72(97)93-46-57-44-91(45-58(57)47-93)35-34-60(49-105-63-17-11-9-12-18-63)87-68-33-31-64(42-70(68)107(101,102)79(82,83)84)108(103,104)89-75(98)55-26-29-61(30-27-55)92-38-36-90(37-39-92)43-56-16-10-8-13-19-65(56)66-32-28-59(80)40-67(66)81/h9,11-12,17-18,22-33,40,42,50-51,57-58,60,62,69,74,87,95H,6-8,10,13-16,19-21,34-39,41,43-49H2,1-5H3,(H,86,99)(H,88,96)(H,89,98)/t51-,57?,58?,60+,62?,69?,74+/m0/s1.

What are the key properties of 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1586.42 g/mol, XLogP of 12.93, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[8-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chloro-2-fluorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8-oxooctanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175865525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).