[4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate

C32H38N4O8 — CID 177408604

IUPAC[4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/C(C)=N/OC(=O)NCCCCCCNC(=O)O/N=C(\C)c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C32H38N4O8/c1-21(2)29(37)41-27-15-11-25(12-16-27)23(5)35-43-31(39)33-19-9-7-8-10-20-34-32(40)44-36-24(6)26-13-17-28(18-14-26)42-30(38)22(3)4/h11-18H,1,3,7-10,19-20H2,2,4-6H3,(H,33,39)(H,34,40)/b35-23+,36-24+
InChIKeyCUCNERKSVNOGNK-VJTPSNAYSA-N
MW606.68 g/mol
LogP5.81
Rot. Bonds15

About [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate

[4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate (PubChem CID 177408604) has the molecular formula C32H38N4O8 and a molecular weight of 606.68 g/mol. Its IUPAC name is [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate
PubChem CID177408604
Molecular FormulaC32H38N4O8
Molecular Weight606.68 g/mol
Exact Mass606.27
IUPAC Name[4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/C(C)=N/OC(=O)NCCCCCCNC(=O)O/N=C(\C)c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C32H38N4O8/c1-21(2)29(37)41-27-15-11-25(12-16-27)23(5)35-43-31(39)33-19-9-7-8-10-20-34-32(40)44-36-24(6)26-13-17-28(18-14-26)42-30(38)22(3)4/h11-18H,1,3,7-10,19-20H2,2,4-6H3,(H,33,39)(H,34,40)/b35-23+,36-24+
InChIKeyCUCNERKSVNOGNK-VJTPSNAYSA-N
XLogP5.81
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate 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-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
[(E)-1-phenylethylideneamino] 2-methylprop-2-enoate
CID 14745058
[(E)-1-phenylethylideneamino] N-ethylcarbamate
CID 121217910
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
(4-acetylphenyl) N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 67894471
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
(butan-2-ylideneamino) N-[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]carbamate
CID 153406535
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate (CID 177408604) is [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(/C(C)=N/OC(=O)NCCCCCCNC(=O)O/N=C(\C)c2ccc(OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is CUCNERKSVNOGNK-VJTPSNAYSA-N. The full InChI is InChI=1S/C32H38N4O8/c1-21(2)29(37)41-27-15-11-25(12-16-27)23(5)35-43-31(39)33-19-9-7-8-10-20-34-32(40)44-36-24(6)26-13-17-28(18-14-26)42-30(38)22(3)4/h11-18H,1,3,7-10,19-20H2,2,4-6H3,(H,33,39)(H,34,40)/b35-23+,36-24+.
What are the key properties of [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate?
[4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 606.68 g/mol, XLogP of 5.81, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 177408604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).