tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate

C58H66F6N6O6S — CID 54029923

About tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 54029923) has the molecular formula C58H66F6N6O6S and a molecular weight of 1089.26 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
• PubChem CID: 54029923
• Molecular Formula: C58H66F6N6O6S
• Molecular Weight: 1089.26 g/mol
• Exact Mass: 1088.47
• IUPAC Name: tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c(-c4ccccc4N4CCCC4)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccccc2N2CCCC2)CC1
• InChI: InChI=1S/C58H66F6N6O6S/c1-55(2,3)75-53(73)69-35-31-67(32-36-69)47(71)25-21-39-19-23-45(51(57(59,60)61)49(39)41-15-7-9-17-43(41)65-27-11-12-28-65)77-46-24-20-40(22-26-48(72)68-33-37-70(38-34-68)54(74)76-56(4,5)6)50(52(46)58(62,63)64)42-16-8-10-18-44(42)66-29-13-14-30-66/h7-10,15-26H,11-14,27-38H2,1-6H3
• InChIKey: LEVXOARDXQGPRE-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 106.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.26
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate (CID 54029923) is tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c(-c4ccccc4N4CCCC4)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccccc2N2CCCC2)CC1.

What is the InChIKey of tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?

The InChIKey is LEVXOARDXQGPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66F6N6O6S/c1-55(2,3)75-53(73)69-35-31-67(32-36-69)47(71)25-21-39-19-23-45(51(57(59,60)61)49(39)41-15-7-9-17-43(41)65-27-11-12-28-65)77-46-24-20-40(22-26-48(72)68-33-37-70(38-34-68)54(74)76-56(4,5)6)50(52(46)58(62,63)64)42-16-8-10-18-44(42)66-29-13-14-30-66/h7-10,15-26H,11-14,27-38H2,1-6H3.

What are the key properties of tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 1089.26 g/mol, XLogP of 12.59, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]-3-(2-pyrrolidin-1-ylphenyl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(2-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 54029923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).