benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C20H22N4O6 — CID 155547057

IUPACbenzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)CNC(=O)OCc1ccccc1)NCc1ccc(C(=O)NO)cc1
InChIInChI=1S/C20H22N4O6/c25-17(21-10-14-6-8-16(9-7-14)19(27)24-29)11-22-18(26)12-23-20(28)30-13-15-4-2-1-3-5-15/h1-9,29H,10-13H2,(H,21,25)(H,22,26)(H,23,28)(H,24,27)
InChIKeyQBMSZSBAPJVVGH-UHFFFAOYSA-N
MW414.42 g/mol
LogP0.46
Rot. Bonds9

About benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 155547057) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID155547057
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Namebenzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)CNC(=O)OCc1ccccc1)NCc1ccc(C(=O)NO)cc1
InChIInChI=1S/C20H22N4O6/c25-17(21-10-14-6-8-16(9-7-14)19(27)24-29)11-22-18(26)12-23-20(28)30-13-15-4-2-1-3-5-15/h1-9,29H,10-13H2,(H,21,25)(H,22,26)(H,23,28)(H,24,27)
InChIKeyQBMSZSBAPJVVGH-UHFFFAOYSA-N
XLogP0.46
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 5287438
CID 5287438
CID 145865297
CID 145865297
CID 1479997
CID 1479997
CID 9872983
CID 9872983
CID 1480002
CID 1480002
CID 6478266
CID 6478266
CID 11201165
CID 11201165
CID 132019621
CID 132019621
CID 516005
CID 516005
CID 6478251
CID 6478251
CID 10086982
CID 10086982
CID 11070755
CID 11070755

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 155547057) is benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCc1ccc(C(=O)NO)cc1.
What is the InChIKey of benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is QBMSZSBAPJVVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c25-17(21-10-14-6-8-16(9-7-14)19(27)24-29)11-22-18(26)12-23-20(28)30-13-15-4-2-1-3-5-15/h1-9,29H,10-13H2,(H,21,25)(H,22,26)(H,23,28)(H,24,27).
What are the key properties of benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 414.42 g/mol, XLogP of 0.46, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-[[4-(hydroxycarbamoyl)phenyl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155547057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).