(2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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

C78H96ClF3N10O10S4 — CID 167494949

About (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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

(2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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 167494949) has the molecular formula C78H96ClF3N10O10S4 and a molecular weight of 1554.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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: (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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: 167494949
• Molecular Formula: C78H96ClF3N10O10S4
• Molecular Weight: 1554.40 g/mol
• Exact Mass: 1552.58
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2C[C@@H]3C[C@H]2CN3CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)C(C)(C)C)cc1
• InChI: InChI=1S/C78H96ClF3N10O10S4/c1-51(53-22-24-55(25-23-53)72-52(2)83-50-104-72)84-75(97)68-43-63(93)48-92(68)76(98)73(77(3,4)5)86-70(94)20-14-6-7-15-21-71(95)91-47-61-42-62(91)46-90(61)37-36-59(49-103-64-17-11-9-12-18-64)85-67-35-34-65(44-69(67)105(99,100)78(80,81)82)106(101,102)87-74(96)56-28-32-60(33-29-56)89-40-38-88(39-41-89)45-57-16-10-8-13-19-66(57)54-26-30-58(79)31-27-54/h9,11-12,17-18,22-35,44,50-51,59,61-63,68,73,85,93H,6-8,10,13-16,19-21,36-43,45-49H2,1-5H3,(H,84,97)(H,86,94)(H,87,96)/t51-,59+,61-,62-,63+,68-,73+/m0/s1
• InChIKey: HSQPXLYVMHJCQT-OMNKQTQXSA-N
• XLogP: 12.68
• TPSA: 251.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.40
LogP ≤ 5	12.68
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 (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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 (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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 167494949) is (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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 (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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 (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2C[C@@H]3C[C@H]2CN3CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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 HSQPXLYVMHJCQT-OMNKQTQXSA-N. The full InChI is InChI=1S/C78H96ClF3N10O10S4/c1-51(53-22-24-55(25-23-53)72-52(2)83-50-104-72)84-75(97)68-43-63(93)48-92(68)76(98)73(77(3,4)5)86-70(94)20-14-6-7-15-21-71(95)91-47-61-42-62(91)46-90(61)37-36-59(49-103-64-17-11-9-12-18-64)85-67-35-34-65(44-69(67)105(99,100)78(80,81)82)106(101,102)87-74(96)56-28-32-60(33-29-56)89-40-38-88(39-41-89)45-57-16-10-8-13-19-66(57)54-26-30-58(79)31-27-54/h9,11-12,17-18,22-35,44,50-51,59,61-63,68,73,85,93H,6-8,10,13-16,19-21,36-43,45-49H2,1-5H3,(H,84,97)(H,86,94)(H,87,96)/t51-,59+,61-,62-,63+,68-,73+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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?

(2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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 1554.40 g/mol, XLogP of 12.68, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[8-[(1S,4S)-5-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,5-diazabicyclo[2.2.1]heptan-2-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 167494949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).