benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate

C26H30N4O8 — CID 154687954

IUPACbenzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate
SMILESCC(C)(C)OC(=O)/N=N/C(=O)OC(C)(C)Cc1cccc(COC(=O)/N=N/C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H30N4O8/c1-25(2,3)37-23(33)29-30-24(34)38-26(4,5)15-19-12-9-13-20(14-19)17-36-22(32)28-27-21(31)35-16-18-10-7-6-8-11-18/h6-14H,15-17H2,1-5H3/b28-27+,30-29+
InChIKeyGDZHSWSYQXBJSU-XOXGWFOHSA-N
MW526.55 g/mol
LogP6.96
Rot. Bonds7

About benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate

benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate (PubChem CID 154687954) has the molecular formula C26H30N4O8 and a molecular weight of 526.55 g/mol. Its IUPAC name is benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate
PubChem CID154687954
Molecular FormulaC26H30N4O8
Molecular Weight526.55 g/mol
Exact Mass526.21
IUPAC Namebenzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate
SMILESCC(C)(C)OC(=O)/N=N/C(=O)OC(C)(C)Cc1cccc(COC(=O)/N=N/C(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H30N4O8/c1-25(2,3)37-23(33)29-30-24(34)38-26(4,5)15-19-12-9-13-20(14-19)17-36-22(32)28-27-21(31)35-16-18-10-7-6-8-11-18/h6-14H,15-17H2,1-5H3/b28-27+,30-29+
InChIKeyGDZHSWSYQXBJSU-XOXGWFOHSA-N
XLogP6.96
TPSA154.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
benzyl N-(4-methylphenoxy)carbonyliminocarbamate
CID 140646264
1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate
CID 71723785
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
4-[1-[3-[[1-[[5-bromo-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl]oxy-4-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 123825929
benzyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 19350662
benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 53242853
phenyl (NE)-N-[(2-methylpropan-2-yl)oxycarbonylimino]carbamate
CID 15073140
(2-methyl-1-phenylpropan-2-yl) prop-2-enyl carbonate
CID 102038420
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175
tris(2-methylpropyl)silyl N-phenylmethoxycarbonyliminocarbamate
CID 140646458

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate?
The IUPAC name of benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate (CID 154687954) is benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate.
What is the SMILES notation for benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate?
The canonical SMILES for benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate is CC(C)(C)OC(=O)/N=N/C(=O)OC(C)(C)Cc1cccc(COC(=O)/N=N/C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate?
The InChIKey is GDZHSWSYQXBJSU-XOXGWFOHSA-N. The full InChI is InChI=1S/C26H30N4O8/c1-25(2,3)37-23(33)29-30-24(34)38-26(4,5)15-19-12-9-13-20(14-19)17-36-22(32)28-27-21(31)35-16-18-10-7-6-8-11-18/h6-14H,15-17H2,1-5H3/b28-27+,30-29+.
What are the key properties of benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate?
benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate has a molecular weight of 526.55 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[[3-[2-methyl-2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminocarbamoyl]oxypropyl]phenyl]methoxycarbonylimino]carbamate is sourced from PubChem (CID 154687954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).