tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate

C66H84ClF3N10O10S3 — CID 176742121

About tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate

tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate (PubChem CID 176742121) has the molecular formula C66H84ClF3N10O10S3 and a molecular weight of 1366.11 g/mol. Its IUPAC name is tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate
• PubChem CID: 176742121
• Molecular Formula: C66H84ClF3N10O10S3
• Molecular Weight: 1366.11 g/mol
• Exact Mass: 1364.52
• IUPAC Name: tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate
• SMILES: CC(C)(C)OC(=O)COCCCNC(=O)c1ccc(N2CCN(C[C@]3(C)CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NC(CCN7CCCOCC7)CSc7ccccc7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)C3)CC2)nn1
• InChI: InChI=1S/C66H84ClF3N10O10S3/c1-64(2,3)90-61(81)45-89-39-8-27-71-63(83)58-22-23-60(74-73-58)80-36-32-78(33-37-80)47-65(4)26-24-56(48-12-16-51(67)17-13-48)50(43-65)44-77-30-34-79(35-31-77)53-18-14-49(15-19-53)62(82)75-93(86,87)55-20-21-57(59(42-55)92(84,85)66(68,69)70)72-52(46-91-54-10-6-5-7-11-54)25-29-76-28-9-40-88-41-38-76/h5-7,10-23,42,52,72H,8-9,24-41,43-47H2,1-4H3,(H,71,83)(H,75,82)/t52?,65-/m1/s1
• InChIKey: BQYRGLWVQHZZEW-VVHIUCTMSA-N
• XLogP: 9.29
• TPSA: 225.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.11
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	3
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 tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate?

The IUPAC name of tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate (CID 176742121) is tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate.

What is the SMILES notation for tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate?

The canonical SMILES for tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate is CC(C)(C)OC(=O)COCCCNC(=O)c1ccc(N2CCN(C[C@]3(C)CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NC(CCN7CCCOCC7)CSc7ccccc7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)C3)CC2)nn1.

What is the InChIKey of tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate?

The InChIKey is BQYRGLWVQHZZEW-VVHIUCTMSA-N. The full InChI is InChI=1S/C66H84ClF3N10O10S3/c1-64(2,3)90-61(81)45-89-39-8-27-71-63(83)58-22-23-60(74-73-58)80-36-32-78(33-37-80)47-65(4)26-24-56(48-12-16-51(67)17-13-48)50(43-65)44-77-30-34-79(35-31-77)53-18-14-49(15-19-53)62(82)75-93(86,87)55-20-21-57(59(42-55)92(84,85)66(68,69)70)72-52(46-91-54-10-6-5-7-11-54)25-29-76-28-9-40-88-41-38-76/h5-7,10-23,42,52,72H,8-9,24-41,43-47H2,1-4H3,(H,71,83)(H,75,82)/t52?,65-/m1/s1.

What are the key properties of tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate?

tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate has a molecular weight of 1366.11 g/mol, XLogP of 9.29, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[6-[4-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperazin-1-yl]pyridazine-3-carbonyl]amino]propoxy]acetate is sourced from PubChem (CID 176742121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).