tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane

C32H49F5N6O4 — CID 178058577

About tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane

tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane (PubChem CID 178058577) has the molecular formula C32H49F5N6O4 and a molecular weight of 676.77 g/mol. Its IUPAC name is tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane
• PubChem CID: 178058577
• Molecular Formula: C32H49F5N6O4
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.37
• IUPAC Name: tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane
• SMILES: CC.CCC(C)/C=C(\C=C/C(C)=O)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/C30H43F5N6O4.C2H6/c1-9-18(2)12-21(11-10-19(3)42)23-14-24(30(33,34)35)40-41(23)17-29(7,8)39-25(43)22(38-27(44)45-28(4,5)6)13-20(15-36)16-37-26(31)32;1-2/h10-12,14-16,18,22,26H,9,13,17,36H2,1-8H3,(H,38,44)(H,39,43);1-2H3/b11-10-,20-15-,21-12+,37-16+;/t18?,22-;/m1./s1
• InChIKey: VAAHQMLNQBNFJT-TVAKOIENSA-N
• XLogP: 6.82
• TPSA: 140.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane?

The IUPAC name of tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane (CID 178058577) is tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane is CC.CCC(C)/C=C(\C=C/C(C)=O)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-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane?

The InChIKey is VAAHQMLNQBNFJT-TVAKOIENSA-N. The full InChI is InChI=1S/C30H43F5N6O4.C2H6/c1-9-18(2)12-21(11-10-19(3)42)23-14-24(30(33,34)35)40-41(23)17-29(7,8)39-25(43)22(38-27(44)45-28(4,5)6)13-20(15-36)16-37-26(31)32;1-2/h10-12,14-16,18,22,26H,9,13,17,36H2,1-8H3,(H,38,44)(H,39,43);1-2H3/b11-10-,20-15-,21-12+,37-16+;/t18?,22-;/m1./s1.

What are the key properties of tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane?

tert-butyl N-[(Z,2R)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane has a molecular weight of 676.77 g/mol, XLogP of 6.82, 14 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane is sourced from PubChem (CID 178058577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).