N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide

C85H111ClF3N11O8S4 — CID 174077394

About N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide

N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide (PubChem CID 174077394) has the molecular formula C85H111ClF3N11O8S4 and a molecular weight of 1635.61 g/mol. Its IUPAC name is N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide
• PubChem CID: 174077394
• Molecular Formula: C85H111ClF3N11O8S4
• Molecular Weight: 1635.61 g/mol
• Exact Mass: 1633.71
• IUPAC Name: N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide
• SMILES: C/C=S(\NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CN4CCC[C@@H](NC(=O)CCCCCCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)C4)C3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C85H111ClF3N11O8S4/c1-8-111(71-36-37-73(75(52-71)112(106,107)85(87,88)89)92-68(39-43-96-48-50-108-51-49-96)56-109-70-19-12-11-13-20-70)95-80(103)64-30-34-69(35-31-64)99-46-44-97(45-47-99)54-65-53-84(7,40-38-72(65)62-28-32-66(86)33-29-62)57-98-41-16-18-67(55-98)93-76(101)22-14-9-10-15-23-77(102)94-79(83(4,5)6)82(105)100-42-17-21-74(100)81(104)91-59(2)61-24-26-63(27-25-61)78-60(3)90-58-110-78/h8,11-13,19-20,24-37,52,58-59,67-68,74,79,92H,9-10,14-18,21-23,38-51,53-57H2,1-7H3,(H,91,104)(H,93,101)(H,94,102)(H,95,103)/t59-,67+,68+,74-,79+,84?,111?/m0/s1
• InChIKey: QZKSBDGWGWKNCI-RFWGHMRTSA-N
• XLogP: 15.24
• TPSA: 217.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.61
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide?

The IUPAC name of N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide (CID 174077394) is N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide.

What is the SMILES notation for N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide?

The canonical SMILES for N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide is C/C=S(\NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(CN4CCC[C@@H](NC(=O)CCCCCCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)C4)C3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1.

What is the InChIKey of N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide?

The InChIKey is QZKSBDGWGWKNCI-RFWGHMRTSA-N. The full InChI is InChI=1S/C85H111ClF3N11O8S4/c1-8-111(71-36-37-73(75(52-71)112(106,107)85(87,88)89)92-68(39-43-96-48-50-108-51-49-96)56-109-70-19-12-11-13-20-70)95-80(103)64-30-34-69(35-31-64)99-46-44-97(45-47-99)54-65-53-84(7,40-38-72(65)62-28-32-66(86)33-29-62)57-98-41-16-18-67(55-98)93-76(101)22-14-9-10-15-23-77(102)94-79(83(4,5)6)82(105)100-42-17-21-74(100)81(104)91-59(2)61-24-26-63(27-25-61)78-60(3)90-58-110-78/h8,11-13,19-20,24-37,52,58-59,67-68,74,79,92H,9-10,14-18,21-23,38-51,53-57H2,1-7H3,(H,91,104)(H,93,101)(H,94,102)(H,95,103)/t59-,67+,68+,74-,79+,84?,111?/m0/s1.

What are the key properties of N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide?

N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide has a molecular weight of 1635.61 g/mol, XLogP of 15.24, 32 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[4-(4-chlorophenyl)-3-[[4-[4-[[(Z)-ethylidene-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]-λ4-sulfanyl]carbamoyl]phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]octanediamide is sourced from PubChem (CID 174077394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).