(2S,4R)-1-[(2S)-2-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C84H111ClF3N11O10S4 — CID 167092948

About (2S,4R)-1-[(2S)-2-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167092948) has the molecular formula C84H111ClF3N11O10S4 and a molecular weight of 1655.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167092948
• Molecular Formula: C84H111ClF3N11O10S4
• Molecular Weight: 1655.59 g/mol
• Exact Mass: 1653.70
• IUPAC Name: (2S,4R)-1-[(2S)-2-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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)CCCCCCCCN2CCN(CC3(C)CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@@H](CCSc7ccccc7)CCN7CCOCC7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)C3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C84H111ClF3N11O10S4/c1-59(61-19-21-63(22-20-61)77-60(2)89-58-111-77)90-80(103)74-52-69(100)56-99(74)81(104)78(82(3,4)5)92-76(101)18-14-9-7-8-10-15-37-94-39-41-97(42-40-94)57-83(6)36-33-72(62-23-27-66(85)28-24-62)65(54-83)55-96-43-45-98(46-44-96)68-29-25-64(26-30-68)79(102)93-113(107,108)71-31-32-73(75(53-71)112(105,106)84(86,87)88)91-67(34-38-95-47-49-109-50-48-95)35-51-110-70-16-12-11-13-17-70/h11-13,16-17,19-32,53,58-59,67,69,74,78,91,100H,7-10,14-15,18,33-52,54-57H2,1-6H3,(H,90,103)(H,92,101)(H,93,102)/t59-,67+,69+,74-,78+,83?/m0/s1
• InChIKey: WERSMFIULFTSBC-WJUOTYIBSA-N
• XLogP: 13.35
• TPSA: 246.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.59
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167092948) is (2S,4R)-1-[(2S)-2-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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)CCCCCCCCN2CCN(CC3(C)CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@@H](CCSc7ccccc7)CCN7CCOCC7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)C3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WERSMFIULFTSBC-WJUOTYIBSA-N. The full InChI is InChI=1S/C84H111ClF3N11O10S4/c1-59(61-19-21-63(22-20-61)77-60(2)89-58-111-77)90-80(103)74-52-69(100)56-99(74)81(104)78(82(3,4)5)92-76(101)18-14-9-7-8-10-15-37-94-39-41-97(42-40-94)57-83(6)36-33-72(62-23-27-66(85)28-24-62)65(54-83)55-96-43-45-98(46-44-96)68-29-25-64(26-30-68)79(102)93-113(107,108)71-31-32-73(75(53-71)112(105,106)84(86,87)88)91-67(34-38-95-47-49-109-50-48-95)35-51-110-70-16-12-11-13-17-70/h11-13,16-17,19-32,53,58-59,67,69,74,78,91,100H,7-10,14-15,18,33-52,54-57H2,1-6H3,(H,90,103)(H,92,101)(H,93,102)/t59-,67+,69+,74-,78+,83?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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 1655.59 g/mol, XLogP of 13.35, 34 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[9-[4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(3R)-1-morpholin-4-yl-5-phenylsulfanylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]nonanoylamino]-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 167092948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).