benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate

C19H22N4O6 — CID 71592928

IUPACbenzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)N/N=C/c1occc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O6/c1-13(2)10-15(21-19(25)29-12-14-6-4-3-5-7-14)18(24)22-20-11-17-16(23(26)27)8-9-28-17/h3-9,11,13,15H,10,12H2,1-2H3,(H,21,25)(H,22,24)/b20-11+
InChIKeyAEXWJDYIWWACQV-RGVLZGJSSA-N
MW402.41 g/mol
LogP2.98
Rot. Bonds9

About benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate

benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate (PubChem CID 71592928) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
PubChem CID71592928
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Namebenzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)N/N=C/c1occc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O6/c1-13(2)10-15(21-19(25)29-12-14-6-4-3-5-7-14)18(24)22-20-11-17-16(23(26)27)8-9-28-17/h3-9,11,13,15H,10,12H2,1-2H3,(H,21,25)(H,22,24)/b20-11+
InChIKeyAEXWJDYIWWACQV-RGVLZGJSSA-N
XLogP2.98
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-hydroxy-1-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 4913816
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate (CID 71592928) is benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N/N=C/c1occc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate?
The InChIKey is AEXWJDYIWWACQV-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-13(2)10-15(21-19(25)29-12-14-6-4-3-5-7-14)18(24)22-20-11-17-16(23(26)27)8-9-28-17/h3-9,11,13,15H,10,12H2,1-2H3,(H,21,25)(H,22,24)/b20-11+.
What are the key properties of benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate?
benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate has a molecular weight of 402.41 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-methyl-1-[(2E)-2-[(3-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 71592928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).