tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate

C28H34F2N2O5 — CID 54361804

IUPACtert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(CCCC=C=O)cc1)C(O)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C28H34F2N2O5/c1-27(2,3)37-26(36)32-23(18-21-15-13-20(14-16-21)10-8-5-9-17-33)24(34)28(29,30)25(35)31-19-22-11-6-4-7-12-22/h4,6-7,9,11-16,23-24,34H,5,8,10,18-19H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyUNALEBXXZAMKNA-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.15
Rot. Bonds12

About tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate

tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate (PubChem CID 54361804) has the molecular formula C28H34F2N2O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate
PubChem CID54361804
Molecular FormulaC28H34F2N2O5
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Nametert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(CCCC=C=O)cc1)C(O)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C28H34F2N2O5/c1-27(2,3)37-26(36)32-23(18-21-15-13-20(14-16-21)10-8-5-9-17-33)24(34)28(29,30)25(35)31-19-22-11-6-4-7-12-22/h4,6-7,9,11-16,23-24,34H,5,8,10,18-19H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyUNALEBXXZAMKNA-UHFFFAOYSA-N
XLogP4.15
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate (CID 54361804) is tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(CCCC=C=O)cc1)C(O)C(F)(F)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate?
The InChIKey is UNALEBXXZAMKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N2O5/c1-27(2,3)37-26(36)32-23(18-21-15-13-20(14-16-21)10-8-5-9-17-33)24(34)28(29,30)25(35)31-19-22-11-6-4-7-12-22/h4,6-7,9,11-16,23-24,34H,5,8,10,18-19H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate?
tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate has a molecular weight of 516.59 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-[4-(5-oxopent-4-enyl)phenyl]pentan-2-yl]carbamate is sourced from PubChem (CID 54361804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).