tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene

C35H55F5N6O3 — CID 178057997

About tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene

tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene (PubChem CID 178057997) has the molecular formula C35H55F5N6O3 and a molecular weight of 702.85 g/mol. Its IUPAC name is tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene.

Molecular Properties

• Compound Name: tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene
• PubChem CID: 178057997
• Molecular Formula: C35H55F5N6O3
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.43
• IUPAC Name: tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene
• SMILES: C#CCC.C=C(C)C.CCC(C)/C=C(\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)[C@@H](CC(=C/N)/C=N/C(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H41F5N6O3.C4H8.C4H6/c1-9-16(2)10-17(3)20-12-21(27(30,31)32)37-38(20)15-26(7,8)36-22(39)19(35-24(40)41-25(4,5)6)11-18(13-33)14-34-23(28)29;1-4(2)3;1-3-4-2/h10,12-14,16,19,23H,9,11,15,33H2,1-8H3,(H,35,40)(H,36,39);1H2,2-3H3;1H,4H2,2H3/b17-10+,18-13-,34-14+;;/t16?,19-;;/m1../s1
• InChIKey: ZSFYQKHDGQJVJX-KGCBZHCRSA-N
• XLogP: 8.28
• TPSA: 123.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene?

The IUPAC name of tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene (CID 178057997) is tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene.

What is the SMILES notation for tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene?

The canonical SMILES for tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene is C#CCC.C=C(C)C.CCC(C)/C=C(\C)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)[C@@H](CC(=C/N)/C=N/C(F)F)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene?

The InChIKey is ZSFYQKHDGQJVJX-KGCBZHCRSA-N. The full InChI is InChI=1S/C27H41F5N6O3.C4H8.C4H6/c1-9-16(2)10-17(3)20-12-21(27(30,31)32)37-38(20)15-26(7,8)36-22(39)19(35-24(40)41-25(4,5)6)11-18(13-33)14-34-23(28)29;1-4(2)3;1-3-4-2/h10,12-14,16,19,23H,9,11,15,33H2,1-8H3,(H,35,40)(H,36,39);1H2,2-3H3;1H,4H2,2H3/b17-10+,18-13-,34-14+;;/t16?,19-;;/m1../s1.

What are the key properties of tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene?

tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene has a molecular weight of 702.85 g/mol, XLogP of 8.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(E)-4-methylhex-2-en-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;but-1-yne;2-methylprop-1-ene is sourced from PubChem (CID 178057997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).