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

C32H48F6N6O4 — CID 178058192

IUPACtert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane
SMILESCC.CCC(C)/C=C(\C=C(\F)C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(CC(=C/N)/C=N/C(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H42F6N6O4.C2H6/c1-9-17(2)10-20(12-21(31)18(3)43)23-13-24(30(34,35)36)41-42(23)16-29(7,8)40-25(44)22(39-27(45)46-28(4,5)6)11-19(14-37)15-38-26(32)33;1-2/h10,12-15,17,22,26H,9,11,16,37H2,1-8H3,(H,39,45)(H,40,44);1-2H3/b19-14-,20-10+,21-12+,38-15+;
InChIKeyAWSZZRCKIXKZNR-GFWORGQMSA-N
MW694.76 g/mol
LogP7.11
Rot. Bonds14

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

tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane (PubChem CID 178058192) has the molecular formula C32H48F6N6O4 and a molecular weight of 694.76 g/mol. Its IUPAC name is tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane
PubChem CID178058192
Molecular FormulaC32H48F6N6O4
Molecular Weight694.76 g/mol
Exact Mass694.36
IUPAC Nametert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane
SMILESCC.CCC(C)/C=C(\C=C(\F)C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(CC(=C/N)/C=N/C(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H42F6N6O4.C2H6/c1-9-17(2)10-20(12-21(31)18(3)43)23-13-24(30(34,35)36)41-42(23)16-29(7,8)40-25(44)22(39-27(45)46-28(4,5)6)11-19(14-37)15-38-26(32)33;1-2/h10,12-15,17,22,26H,9,11,16,37H2,1-8H3,(H,39,45)(H,40,44);1-2H3/b19-14-,20-10+,21-12+,38-15+;
InChIKeyAWSZZRCKIXKZNR-GFWORGQMSA-N
XLogP7.11
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane (CID 178058192) is tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane is CC.CCC(C)/C=C(\C=C(\F)C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(CC(=C/N)/C=N/C(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane?
The InChIKey is AWSZZRCKIXKZNR-GFWORGQMSA-N. The full InChI is InChI=1S/C30H42F6N6O4.C2H6/c1-9-17(2)10-20(12-21(31)18(3)43)23-13-24(30(34,35)36)41-42(23)16-29(7,8)40-25(44)22(39-27(45)46-28(4,5)6)11-19(14-37)15-38-26(32)33;1-2/h10,12-15,17,22,26H,9,11,16,37H2,1-8H3,(H,39,45)(H,40,44);1-2H3/b19-14-,20-10+,21-12+,38-15+;.
What are the key properties of tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane?
tert-butyl N-[(Z)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane has a molecular weight of 694.76 g/mol, XLogP of 7.11, 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)-5-amino-4-[(E)-difluoromethyliminomethyl]-1-[[1-[5-[(3E,5E)-3-fluoro-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]amino]-1-oxopent-4-en-2-yl]carbamate;ethane is sourced from PubChem (CID 178058192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).