benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate

C25H28FN3O4 — CID 134519966

IUPACbenzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OCc1ccccc1)C(=O)NCc1cc(F)ccc1NC(=O)C(C)C=C
InChIInChI=1S/C25H28FN3O4/c1-4-9-22(29-25(32)33-16-18-10-7-6-8-11-18)24(31)27-15-19-14-20(26)12-13-21(19)28-23(30)17(3)5-2/h4-8,10-14,17,22H,1-2,9,15-16H2,3H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyZIUQZLREDHACLF-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.07
Rot. Bonds11

About benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate

benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 134519966) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate
PubChem CID134519966
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Namebenzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OCc1ccccc1)C(=O)NCc1cc(F)ccc1NC(=O)C(C)C=C
InChIInChI=1S/C25H28FN3O4/c1-4-9-22(29-25(32)33-16-18-10-7-6-8-11-18)24(31)27-15-19-14-20(26)12-13-21(19)28-23(30)17(3)5-2/h4-8,10-14,17,22H,1-2,9,15-16H2,3H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyZIUQZLREDHACLF-UHFFFAOYSA-N
XLogP4.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
CID 20662989
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18287386
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate
CID 165468756
benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
benzyl N-[1-[2-(3-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46539126

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate (CID 134519966) is benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate is C=CCC(NC(=O)OCc1ccccc1)C(=O)NCc1cc(F)ccc1NC(=O)C(C)C=C.
What is the InChIKey of benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is ZIUQZLREDHACLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-4-9-22(29-25(32)33-16-18-10-7-6-8-11-18)24(31)27-15-19-14-20(26)12-13-21(19)28-23(30)17(3)5-2/h4-8,10-14,17,22H,1-2,9,15-16H2,3H3,(H,27,31)(H,28,30)(H,29,32).
What are the key properties of benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate?
benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 453.51 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 134519966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).