tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane

C42H62F3N5O6S — CID 144873898

About tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane

tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane (PubChem CID 144873898) has the molecular formula C42H62F3N5O6S and a molecular weight of 822.05 g/mol. Its IUPAC name is tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane
• PubChem CID: 144873898
• Molecular Formula: C42H62F3N5O6S
• Molecular Weight: 822.05 g/mol
• Exact Mass: 821.44
• IUPAC Name: tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane
• SMILES: C/C(=C\CN(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NSCc1ccc(CNC(=O)C(F)(F)F)cc1.CCC
• InChI: InChI=1S/C39H54F3N5O6S.C3H8/c1-25(31(48)45-54-24-27-19-17-26(18-20-27)23-43-34(51)39(40,41)42)21-22-46(10)33(50)29(36(2,3)4)44-32(49)30(47(11)35(52)53-37(5,6)7)38(8,9)28-15-13-12-14-16-28;1-3-2/h12-21,29-30H,22-24H2,1-11H3,(H,43,51)(H,44,49)(H,45,48);3H2,1-2H3/b25-21+
• InChIKey: NLNHRYSEMBVYNM-JMFMGIQESA-N
• XLogP: 7.69
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.05
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane?

The IUPAC name of tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane (CID 144873898) is tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane.

What is the SMILES notation for tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane?

The canonical SMILES for tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane is C/C(=C\CN(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NSCc1ccc(CNC(=O)C(F)(F)F)cc1.CCC.

What is the InChIKey of tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane?

The InChIKey is NLNHRYSEMBVYNM-JMFMGIQESA-N. The full InChI is InChI=1S/C39H54F3N5O6S.C3H8/c1-25(31(48)45-54-24-27-19-17-26(18-20-27)23-43-34(51)39(40,41)42)21-22-46(10)33(50)29(36(2,3)4)44-32(49)30(47(11)35(52)53-37(5,6)7)38(8,9)28-15-13-12-14-16-28;1-3-2/h12-21,29-30H,22-24H2,1-11H3,(H,43,51)(H,44,49)(H,45,48);3H2,1-2H3/b25-21+;.

What are the key properties of tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane?

tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane has a molecular weight of 822.05 g/mol, XLogP of 7.69, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3,3-dimethyl-1-[methyl-[(E)-3-methyl-4-oxo-4-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methylsulfanylamino]but-2-enyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate;propane is sourced from PubChem (CID 144873898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).