ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate

C28H35BrN2O6 — CID 11028225

IUPACethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C28H35BrN2O6/c1-6-36-26(33)12-9-17-30(18-21-13-15-23(35-5)16-14-21)25(32)20-31(27(34)37-28(2,3)4)19-22-10-7-8-11-24(22)29/h7-16H,6,17-20H2,1-5H3/b12-9+
InChIKeyIQLGASBUNZKXIA-FMIVXFBMSA-N
MW575.50 g/mol
LogP5.34
Rot. Bonds11

About ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate

ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate (PubChem CID 11028225) has the molecular formula C28H35BrN2O6 and a molecular weight of 575.50 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate
PubChem CID11028225
Molecular FormulaC28H35BrN2O6
Molecular Weight575.50 g/mol
Exact Mass574.17
IUPAC Nameethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C28H35BrN2O6/c1-6-36-26(33)12-9-17-30(18-21-13-15-23(35-5)16-14-21)25(32)20-31(27(34)37-28(2,3)4)19-22-10-7-8-11-24(22)29/h7-16H,6,17-20H2,1-5H3/b12-9+
InChIKeyIQLGASBUNZKXIA-FMIVXFBMSA-N
XLogP5.34
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 18671422
2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]acetyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 70347362
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
CID 164888535
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 11231573
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
cesium (Z)-1-ethoxy-2-[(4-methoxyphenyl)methyl-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]amino]-3-phenylprop-1-en-1-olate
CID 132557558
N-[(2-bromophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78780684
ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate
CID 166069435

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate (CID 11028225) is ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate is CCOC(=O)/C=C/CN(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate?
The InChIKey is IQLGASBUNZKXIA-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H35BrN2O6/c1-6-36-26(33)12-9-17-30(18-21-13-15-23(35-5)16-14-21)25(32)20-31(27(34)37-28(2,3)4)19-22-10-7-8-11-24(22)29/h7-16H,6,17-20H2,1-5H3/b12-9+.
What are the key properties of ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate?
ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate has a molecular weight of 575.50 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-[(2-bromophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(4-methoxyphenyl)methyl]amino]but-2-enoate is sourced from PubChem (CID 11028225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).