tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

C40H56F3N5O8S — CID 166969921

About tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (PubChem CID 166969921) has the molecular formula C40H56F3N5O8S and a molecular weight of 823.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
• PubChem CID: 166969921
• Molecular Formula: C40H56F3N5O8S
• Molecular Weight: 823.98 g/mol
• Exact Mass: 823.38
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)F)cc1)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H56F3N5O8S/c1-13-28(23-25(2)32(49)46-57(54,55)29-21-19-26(20-22-29)24-44-35(52)40(41,42)43)47(11)34(51)30(37(3,4)5)45-33(50)31(48(12)36(53)56-38(6,7)8)39(9,10)27-17-15-14-16-18-27/h14-23,28,30-31H,13,24H2,1-12H3,(H,44,52)(H,45,50)(H,46,49)/b25-23+/t28-,30+,31+/m0/s1
• InChIKey: XTZJHWFWMTZATK-FNAZRSLBSA-N
• XLogP: 5.60
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.98
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate (CID 166969921) is tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is CC[C@@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)F)cc1)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

The InChIKey is XTZJHWFWMTZATK-FNAZRSLBSA-N. The full InChI is InChI=1S/C40H56F3N5O8S/c1-13-28(23-25(2)32(49)46-57(54,55)29-21-19-26(20-22-29)24-44-35(52)40(41,42)43)47(11)34(51)30(37(3,4)5)45-33(50)31(48(12)36(53)56-38(6,7)8)39(9,10)27-17-15-14-16-18-27/h14-23,28,30-31H,13,24H2,1-12H3,(H,44,52)(H,45,50)(H,46,49)/b25-23+/t28-,30+,31+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate has a molecular weight of 823.98 g/mol, XLogP of 5.60, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-[methyl-[(E,3S)-5-methyl-6-oxo-6-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]hex-4-en-3-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 166969921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).