(2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C82H104ClF3N10O11S4 — CID 178102170

About (2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 178102170) has the molecular formula C82H104ClF3N10O11S4 and a molecular weight of 1626.51 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 178102170
• Molecular Formula: C82H104ClF3N10O11S4
• Molecular Weight: 1626.51 g/mol
• Exact Mass: 1624.64
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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)CCCCCCCCCCC(=O)N2CC3(CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc7ccccc7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C82H104ClF3N10O11S4/c1-56(58-21-23-60(24-22-58)75-57(2)87-55-109-75)88-78(101)71-47-66(97)51-96(71)79(102)76(80(3,4)5)90-73(98)19-15-10-8-6-7-9-11-16-20-74(99)95-53-81(54-95)37-35-69(59-25-29-63(83)30-26-59)62(49-81)50-93-39-41-94(42-40-93)65-31-27-61(28-32-65)77(100)91-111(105,106)68-33-34-70(72(48-68)110(103,104)82(84,85)86)89-64(36-38-92-43-45-107-46-44-92)52-108-67-17-13-12-14-18-67/h12-14,17-18,21-34,48,55-56,64,66,71,76,89,97H,6-11,15-16,19-20,35-47,49-54H2,1-5H3,(H,88,101)(H,90,98)(H,91,100)/t56-,64+,66+,71-,76+/m0/s1
• InChIKey: LPRCEXAYIBESTL-ODSWMIGRSA-N
• XLogP: 13.34
• TPSA: 260.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.51
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	5
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 (2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 178102170) is (2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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)CCCCCCCCCCC(=O)N2CC3(CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc7ccccc7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)C3)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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 LPRCEXAYIBESTL-ODSWMIGRSA-N. The full InChI is InChI=1S/C82H104ClF3N10O11S4/c1-56(58-21-23-60(24-22-58)75-57(2)87-55-109-75)88-78(101)71-47-66(97)51-96(71)79(102)76(80(3,4)5)90-73(98)19-15-10-8-6-7-9-11-16-20-74(99)95-53-81(54-95)37-35-69(59-25-29-63(83)30-26-59)62(49-81)50-93-39-41-94(42-40-93)65-31-27-61(28-32-65)77(100)91-111(105,106)68-33-34-70(72(48-68)110(103,104)82(84,85)86)89-64(36-38-92-43-45-107-46-44-92)52-108-67-17-13-12-14-18-67/h12-14,17-18,21-34,48,55-56,64,66,71,76,89,97H,6-11,15-16,19-20,35-47,49-54H2,1-5H3,(H,88,101)(H,90,98)(H,91,100)/t56-,64+,66+,71-,76+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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 1626.51 g/mol, XLogP of 13.34, 33 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[12-[7-(4-chlorophenyl)-6-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]-2-azaspiro[3.5]non-6-en-2-yl]-12-oxododecanoyl]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 178102170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).