dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate

C31H40N2O8 — CID 10370751

IUPACdimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)OC(C)(C)C)cc1CN(CCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C31H40N2O8/c1-30(2,3)40-27(35)22-14-15-24(32-25(28(36)39-8)19-26(34)38-7)23(18-22)20-33(29(37)41-31(4,5)6)17-16-21-12-10-9-11-13-21/h9-15,18-19,32H,16-17,20H2,1-8H3/b25-19+
InChIKeyLGEJVWLYYRATBU-NCELDCMTSA-N
MW568.67 g/mol
LogP5.26
Rot. Bonds10

About dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate (PubChem CID 10370751) has the molecular formula C31H40N2O8 and a molecular weight of 568.67 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate
PubChem CID10370751
Molecular FormulaC31H40N2O8
Molecular Weight568.67 g/mol
Exact Mass568.28
IUPAC Namedimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)OC(C)(C)C)cc1CN(CCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C31H40N2O8/c1-30(2,3)40-27(35)22-14-15-24(32-25(28(36)39-8)19-26(34)38-7)23(18-22)20-33(29(37)41-31(4,5)6)17-16-21-12-10-9-11-13-21/h9-15,18-19,32H,16-17,20H2,1-8H3/b25-19+
InChIKeyLGEJVWLYYRATBU-NCELDCMTSA-N
XLogP5.26
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate 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-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
tert-butyl N-benzyl-N-[(E)-5-methoxypent-3-enyl]carbamate
CID 131241133
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate
CID 90281999
tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
CID 86592657
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 141102959
tert-butyl N-[[4-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280824
dimethyl (E)-2-[2-(2-pyridin-2-ylethyl)anilino]but-2-enedioate
CID 168566370
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555
dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate
CID 168568234

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate (CID 10370751) is dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(C(=O)OC(C)(C)C)cc1CN(CCc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate?
The InChIKey is LGEJVWLYYRATBU-NCELDCMTSA-N. The full InChI is InChI=1S/C31H40N2O8/c1-30(2,3)40-27(35)22-14-15-24(32-25(28(36)39-8)19-26(34)38-7)23(18-22)20-33(29(37)41-31(4,5)6)17-16-21-12-10-9-11-13-21/h9-15,18-19,32H,16-17,20H2,1-8H3/b25-19+.
What are the key properties of dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate has a molecular weight of 568.67 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate is sourced from PubChem (CID 10370751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).