tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate

C28H32FN3O5 — CID 87641847

IUPACtert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate
SMILESCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)c1ccnn(Cc2ccc3ccccc3c2)c1=O
InChIInChI=1S/C28H32FN3O5/c1-5-21(26(35)31-23(24(33)16-29)15-25(34)37-28(2,3)4)22-12-13-30-32(27(22)36)17-18-10-11-19-8-6-7-9-20(19)14-18/h6-14,21,23H,5,15-17H2,1-4H3,(H,31,35)
InChIKeyRLFVPFYEBHYYSN-UHFFFAOYSA-N
MW509.58 g/mol
LogP3.69
Rot. Bonds10

About tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate

tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate (PubChem CID 87641847) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate
PubChem CID87641847
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Nametert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate
SMILESCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)c1ccnn(Cc2ccc3ccccc3c2)c1=O
InChIInChI=1S/C28H32FN3O5/c1-5-21(26(35)31-23(24(33)16-29)15-25(34)37-28(2,3)4)22-12-13-30-32(27(22)36)17-18-10-11-19-8-6-7-9-20(19)14-18/h6-14,21,23H,5,15-17H2,1-4H3,(H,31,35)
InChIKeyRLFVPFYEBHYYSN-UHFFFAOYSA-N
XLogP3.69
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[2-[(3-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 24763135
tert-butyl (3S)-3-[2-[2-[(2-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-(2,6-difluorophenoxy)-4-oxopentanoate
CID 68976969
tert-butyl 5-fluoro-3-[2-(5-methyl-3-oxo-2-phenylpyridazin-4-yl)butanoylamino]-4-oxopentanoate
CID 86636498
tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate
CID 59355232
tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate
CID 68975114
tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate
CID 86584009
2-[2-[(3-bromophenyl)methyl]-3-oxopyridazin-4-yl]-N-(4-fluoro-3-oxobutan-2-yl)propanamide;ethane;ethanol
CID 143620685
tert-butyl (3S)-3-amino-4-naphthalen-2-ylbutanoate
CID 166000692
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate
CID 90705299
tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 85090607
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate?
The IUPAC name of tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate (CID 87641847) is tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate.
What is the SMILES notation for tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate?
The canonical SMILES for tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate is CCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)c1ccnn(Cc2ccc3ccccc3c2)c1=O.
What is the InChIKey of tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate?
The InChIKey is RLFVPFYEBHYYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-5-21(26(35)31-23(24(33)16-29)15-25(34)37-28(2,3)4)22-12-13-30-32(27(22)36)17-18-10-11-19-8-6-7-9-20(19)14-18/h6-14,21,23H,5,15-17H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate?
tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate has a molecular weight of 509.58 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate is sourced from PubChem (CID 87641847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).