tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C28H33F3N2O5 — CID 132518197

IUPACtert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CC(CCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3)C(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33F3N2O5/c1-5-16(22(25(35)38-27(2,3)4)32-26(36)28(29,30)31)10-11-17-15-21(34)37-24-19-9-7-13-33-12-6-8-18(23(19)33)14-20(17)24/h5,14-16,22H,1,6-13H2,2-4H3,(H,32,36)
InChIKeyRHKMJHKWBODYST-UHFFFAOYSA-N
MW534.58 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 132518197) has the molecular formula C28H33F3N2O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID132518197
Molecular FormulaC28H33F3N2O5
Molecular Weight534.58 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CC(CCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3)C(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33F3N2O5/c1-5-16(22(25(35)38-27(2,3)4)32-26(36)28(29,30)31)10-11-17-15-21(34)37-24-19-9-7-13-33-12-6-8-18(23(19)33)14-20(17)24/h5,14-16,22H,1,6-13H2,2-4H3,(H,32,36)
InChIKeyRHKMJHKWBODYST-UHFFFAOYSA-N
XLogP4.62
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 132518197) is tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CC(CCc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3)C(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is RHKMJHKWBODYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O5/c1-5-16(22(25(35)38-27(2,3)4)32-26(36)28(29,30)31)10-11-17-15-21(34)37-24-19-9-7-13-33-12-6-8-18(23(19)33)14-20(17)24/h5,14-16,22H,1,6-13H2,2-4H3,(H,32,36).
What are the key properties of tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 534.58 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 132518197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).