1-[(2S)-2-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C78H96ClF3N10O10S4 — CID 175865516

About 1-[(2S)-2-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175865516) has the molecular formula C78H96ClF3N10O10S4 and a molecular weight of 1554.40 g/mol. Its IUPAC name is 1-[(2S)-2-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175865516
• Molecular Formula: C78H96ClF3N10O10S4
• Molecular Weight: 1554.40 g/mol
• Exact Mass: 1552.58
• IUPAC Name: 1-[(2S)-2-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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)CCCCCC(=O)N2CC3CN(CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8)CCCCC7)CC6)cc5)cc4S(=O)(=O)C(F)(F)F)CC3C2)C(C)(C)C)cc1
• InChI: InChI=1S/C78H96ClF3N10O10S4/c1-51(53-21-23-55(24-22-53)72-52(2)83-50-104-72)84-75(97)68-41-63(93)48-92(68)76(98)73(77(3,4)5)86-70(94)19-13-8-14-20-71(95)91-46-58-44-89(45-59(58)47-91)36-35-61(49-103-64-16-10-7-11-17-64)85-67-34-33-65(42-69(67)105(99,100)78(80,81)82)106(101,102)87-74(96)56-27-31-62(32-28-56)90-39-37-88(38-40-90)43-57-15-9-6-12-18-66(57)54-25-29-60(79)30-26-54/h7,10-11,16-17,21-34,42,50-51,58-59,61,63,68,73,85,93H,6,8-9,12-15,18-20,35-41,43-49H2,1-5H3,(H,84,97)(H,86,94)(H,87,96)/t51-,58?,59?,61+,63?,68?,73+/m0/s1
• InChIKey: LHSUZFLJWPUNLJ-CUGDVCALSA-N
• XLogP: 12.40
• TPSA: 251.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.40
LogP ≤ 5	12.40
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-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175865516) is 1-[(2S)-2-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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)CCCCCC(=O)N2CC3CN(CC[C@H](CSc4ccccc4)Nc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8)CCCCC7)CC6)cc5)cc4S(=O)(=O)C(F)(F)F)CC3C2)C(C)(C)C)cc1.

What is the InChIKey of 1-[(2S)-2-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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 LHSUZFLJWPUNLJ-CUGDVCALSA-N. The full InChI is InChI=1S/C78H96ClF3N10O10S4/c1-51(53-21-23-55(24-22-53)72-52(2)83-50-104-72)84-75(97)68-41-63(93)48-92(68)76(98)73(77(3,4)5)86-70(94)19-13-8-14-20-71(95)91-46-58-44-89(45-59(58)47-91)36-35-61(49-103-64-16-10-7-11-17-64)85-67-34-33-65(42-69(67)105(99,100)78(80,81)82)106(101,102)87-74(96)56-27-31-62(32-28-56)90-39-37-88(38-40-90)43-57-15-9-6-12-18-66(57)54-25-29-60(79)30-26-54/h7,10-11,16-17,21-34,42,50-51,58-59,61,63,68,73,85,93H,6,8-9,12-15,18-20,35-41,43-49H2,1-5H3,(H,84,97)(H,86,94)(H,87,96)/t51-,58?,59?,61+,63?,68?,73+/m0/s1.

What are the key properties of 1-[(2S)-2-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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 1554.40 g/mol, XLogP of 12.40, 28 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[7-[2-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)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]-7-oxoheptanoyl]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 175865516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).