tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C22H25N3O5 — CID 108762880

IUPACtert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)c1c(C)oc(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C22H25N3O5/c1-13(26)18-14(2)29-20(16(18)12-23)25-19(27)17(11-15-9-7-6-8-10-15)24-21(28)30-22(3,4)5/h6-10,17H,11H2,1-5H3,(H,24,28)(H,25,27)
InChIKeySCERTHIHKCBJNR-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 108762880) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID108762880
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nametert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(=O)c1c(C)oc(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C22H25N3O5/c1-13(26)18-14(2)29-20(16(18)12-23)25-19(27)17(11-15-9-7-6-8-10-15)24-21(28)30-22(3,4)5/h6-10,17H,11H2,1-5H3,(H,24,28)(H,25,27)
InChIKeySCERTHIHKCBJNR-UHFFFAOYSA-N
XLogP3.74
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[1-oxo-3-phenyl-1-(2-propan-2-ylanilino)propan-2-yl]carbamate
CID 134100809
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11494632
tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 108757655
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 108762880) is tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(=O)c1c(C)oc(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is SCERTHIHKCBJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-13(26)18-14(2)29-20(16(18)12-23)25-19(27)17(11-15-9-7-6-8-10-15)24-21(28)30-22(3,4)5/h6-10,17H,11H2,1-5H3,(H,24,28)(H,25,27).
What are the key properties of tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-acetyl-3-cyano-5-methylfuran-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 108762880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).