tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate

C57H73ClF3N7O8S3 — CID 154679007

About tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 154679007) has the molecular formula C57H73ClF3N7O8S3 and a molecular weight of 1172.90 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 154679007
• Molecular Formula: C57H73ClF3N7O8S3
• Molecular Weight: 1172.90 g/mol
• Exact Mass: 1171.43
• IUPAC Name: tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate
• SMILES: CC1(CN2CCCN(C(=O)OC(C)(C)C)CC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
• InChI: InChI=1S/C57H73ClF3N7O8S3/c1-55(2,3)76-54(70)68-25-8-24-66(29-32-68)41-56(4)23-21-50(42-11-15-45(58)16-12-42)44(38-56)39-65-27-30-67(31-28-65)47-17-13-43(14-18-47)53(69)63-79(73,74)49-19-20-51(52(37-49)78(71,72)57(59,60)61)62-46(22-26-64-33-35-75-36-34-64)40-77-48-9-6-5-7-10-48/h5-7,9-20,37,46,62H,8,21-36,38-41H2,1-4H3,(H,63,69)/t46-,56?/m1/s1
• InChIKey: NCDWJOJQXYXHNR-VUISALNHSA-N
• XLogP: 9.76
• TPSA: 161.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.90
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate (CID 154679007) is tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate is CC1(CN2CCCN(C(=O)OC(C)(C)C)CC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.

What is the InChIKey of tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate?

The InChIKey is NCDWJOJQXYXHNR-VUISALNHSA-N. The full InChI is InChI=1S/C57H73ClF3N7O8S3/c1-55(2,3)76-54(70)68-25-8-24-66(29-32-68)41-56(4)23-21-50(42-11-15-45(58)16-12-42)44(38-56)39-65-27-30-67(31-28-65)47-17-13-43(14-18-47)53(69)63-79(73,74)49-19-20-51(52(37-49)78(71,72)57(59,60)61)62-46(22-26-64-33-35-75-36-34-64)40-77-48-9-6-5-7-10-48/h5-7,9-20,37,46,62H,8,21-36,38-41H2,1-4H3,(H,63,69)/t46-,56?/m1/s1.

What are the key properties of tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 1172.90 g/mol, XLogP of 9.76, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 154679007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).