tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate

C41H51F3N4O7 — CID 89017347

IUPACtert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESC=CC1=C(/C=C(\C)C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N(CCNC(=O)OCc2ccccc2)C(=O)C(C)(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C41H51F3N4O7/c1-9-34-33(23-28(4)35(49)48(27(2)3)32-19-14-21-46(25-32)38(52)55-39(5,6)7)47(22-20-45-37(51)53-26-29-15-11-10-12-16-29)36(50)40(8,54-34)30-17-13-18-31(24-30)41(42,43)44/h9-13,15-18,23-24,27,32H,1,14,19-22,25-26H2,2-8H3,(H,45,51)/b28-23+/t32-,40?/m1/s1
InChIKeyRZGCIAYPYARCIP-CEECEIAESA-N
MW768.87 g/mol
LogP7.69
Rot. Bonds11

About tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 89017347) has the molecular formula C41H51F3N4O7 and a molecular weight of 768.87 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID89017347
Molecular FormulaC41H51F3N4O7
Molecular Weight768.87 g/mol
Exact Mass768.37
IUPAC Nametert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESC=CC1=C(/C=C(\C)C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N(CCNC(=O)OCc2ccccc2)C(=O)C(C)(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C41H51F3N4O7/c1-9-34-33(23-28(4)35(49)48(27(2)3)32-19-14-21-46(25-32)38(52)55-39(5,6)7)47(22-20-45-37(51)53-26-29-15-11-10-12-16-29)36(50)40(8,54-34)30-17-13-18-31(24-30)41(42,43)44/h9-13,15-18,23-24,27,32H,1,14,19-22,25-26H2,2-8H3,(H,45,51)/b28-23+/t32-,40?/m1/s1
InChIKeyRZGCIAYPYARCIP-CEECEIAESA-N
XLogP7.69
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.87
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 89017347) is tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate is C=CC1=C(/C=C(\C)C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N(CCNC(=O)OCc2ccccc2)C(=O)C(C)(c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is RZGCIAYPYARCIP-CEECEIAESA-N. The full InChI is InChI=1S/C41H51F3N4O7/c1-9-34-33(23-28(4)35(49)48(27(2)3)32-19-14-21-46(25-32)38(52)55-39(5,6)7)47(22-20-45-37(51)53-26-29-15-11-10-12-16-29)36(50)40(8,54-34)30-17-13-18-31(24-30)41(42,43)44/h9-13,15-18,23-24,27,32H,1,14,19-22,25-26H2,2-8H3,(H,45,51)/b28-23+/t32-,40?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 768.87 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6-methyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-1,4-oxazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 89017347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).