[1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

C78H96ClF3N10O11S4 — CID 175562580

About [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

[1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 175562580) has the molecular formula C78H96ClF3N10O11S4 and a molecular weight of 1570.40 g/mol. Its IUPAC name is [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 175562580
• Molecular Formula: C78H96ClF3N10O11S4
• Molecular Weight: 1570.40 g/mol
• Exact Mass: 1568.58
• IUPAC Name: [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)OC1CC(C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(NC(=O)CCCCCC(=O)N2CCN(CCC(CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCCCC6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)C1
• InChI: InChI=1S/C78H96ClF3N10O11S4/c1-52(55-22-24-57(25-23-55)72-53(2)83-51-105-72)84-75(97)68-46-63(103-54(3)93)49-92(68)76(98)73(77(4,5)6)86-70(94)20-14-9-15-21-71(95)91-44-38-88(39-45-91)37-36-61(50-104-64-17-11-8-12-18-64)85-67-35-34-65(47-69(67)106(99,100)78(80,81)82)107(101,102)87-74(96)58-28-32-62(33-29-58)90-42-40-89(41-43-90)48-59-16-10-7-13-19-66(59)56-26-30-60(79)31-27-56/h8,11-12,17-18,22-35,47,51-52,61,63,68,73,85H,7,9-10,13-16,19-21,36-46,48-50H2,1-6H3,(H,84,97)(H,86,94)(H,87,96)/t52-,61?,63?,68?,73?/m0/s1
• InChIKey: YQBMYXGRZJKZCS-IHSFDZBPSA-N
• XLogP: 12.72
• TPSA: 257.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.40
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 175562580) is [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)OC1CC(C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(NC(=O)CCCCCC(=O)N2CCN(CCC(CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCCCC6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)C1.

What is the InChIKey of [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The InChIKey is YQBMYXGRZJKZCS-IHSFDZBPSA-N. The full InChI is InChI=1S/C78H96ClF3N10O11S4/c1-52(55-22-24-57(25-23-55)72-53(2)83-51-105-72)84-75(97)68-46-63(103-54(3)93)49-92(68)76(98)73(77(4,5)6)86-70(94)20-14-9-15-21-71(95)91-44-38-88(39-45-91)37-36-61(50-104-64-17-11-8-12-18-64)85-67-35-34-65(47-69(67)106(99,100)78(80,81)82)107(101,102)87-74(96)58-28-32-62(33-29-58)90-42-40-89(41-43-90)48-59-16-10-7-13-19-66(59)56-26-30-60(79)31-27-56/h8,11-12,17-18,22-35,47,51-52,61,63,68,73,85H,7,9-10,13-16,19-21,36-46,48-50H2,1-6H3,(H,84,97)(H,86,94)(H,87,96)/t52-,61?,63?,68?,73?/m0/s1.

What are the key properties of [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

[1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 1570.40 g/mol, XLogP of 12.72, 29 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[7-[4-[3-[4-[[4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 175562580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).