tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate

C25H34FN3O5 — CID 68975114

IUPACtert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate
SMILESCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(O)CF)c1c(C)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C25H34FN3O5/c1-6-18(23(32)28-19(20(30)13-26)12-21(31)34-25(3,4)5)22-16(2)14-27-29(24(22)33)15-17-10-8-7-9-11-17/h7-11,14,18-20,30H,6,12-13,15H2,1-5H3,(H,28,32)
InChIKeyJOEISWCBVIRXRD-UHFFFAOYSA-N
MW475.56 g/mol
LogP2.64
Rot. Bonds10

About tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate

tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate (PubChem CID 68975114) has the molecular formula C25H34FN3O5 and a molecular weight of 475.56 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate
PubChem CID68975114
Molecular FormulaC25H34FN3O5
Molecular Weight475.56 g/mol
Exact Mass475.25
IUPAC Nametert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate
SMILESCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(O)CF)c1c(C)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C25H34FN3O5/c1-6-18(23(32)28-19(20(30)13-26)12-21(31)34-25(3,4)5)22-16(2)14-27-29(24(22)33)15-17-10-8-7-9-11-17/h7-11,14,18-20,30H,6,12-13,15H2,1-5H3,(H,28,32)
InChIKeyJOEISWCBVIRXRD-UHFFFAOYSA-N
XLogP2.64
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-fluoro-3-[2-(5-methyl-3-oxo-2-phenylpyridazin-4-yl)butanoylamino]-4-oxopentanoate
CID 86636498
4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid
CID 143620687
tert-butyl 3-[[(2R)-2-chloro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-fluoro-4-hydroxypentanoate
CID 69341696
tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate
CID 87641847
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 (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
tert-butyl N-[1-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-3-methylbutan-2-yl]carbamate
CID 86956613
3-[2-[2-[(3-tert-butylphenyl)methyl]-3-oxopyridazin-4-yl]butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 24763135
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
tert-butyl (3S)-4-chloro-4-nitroso-3-(phenylmethoxycarbonylamino)butanoate
CID 90977014
2-benzyl-5-(hydroxymethyl)-4-methylpyridazin-3-one
CID 169129055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate?
The IUPAC name of tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate (CID 68975114) is tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate.
What is the SMILES notation for tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate?
The canonical SMILES for tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate is CCC(C(=O)NC(CC(=O)OC(C)(C)C)C(O)CF)c1c(C)cnn(Cc2ccccc2)c1=O.
What is the InChIKey of tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate?
The InChIKey is JOEISWCBVIRXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O5/c1-6-18(23(32)28-19(20(30)13-26)12-21(31)34-25(3,4)5)22-16(2)14-27-29(24(22)33)15-17-10-8-7-9-11-17/h7-11,14,18-20,30H,6,12-13,15H2,1-5H3,(H,28,32).
What are the key properties of tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate?
tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate has a molecular weight of 475.56 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)butanoylamino]-5-fluoro-4-hydroxypentanoate is sourced from PubChem (CID 68975114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).