ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

C40H40N2O11 — CID 67665243

IUPACethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)C(=O)C(NC(=O)OCc1ccccc1)C(OC(c1ccccc1)C(NC(=O)OCc1ccccc1)C(=O)C(=O)OCC)c1ccccc1
InChIInChI=1S/C40H40N2O11/c1-3-49-37(45)33(43)31(41-39(47)51-25-27-17-9-5-10-18-27)35(29-21-13-7-14-22-29)53-36(30-23-15-8-16-24-30)32(34(44)38(46)50-4-2)42-40(48)52-26-28-19-11-6-12-20-28/h5-24,31-32,35-36H,3-4,25-26H2,1-2H3,(H,41,47)(H,42,48)
InChIKeyALOYNJABCNKLJT-UHFFFAOYSA-N
MW724.76 g/mol
LogP5.34
Rot. Bonds18

About ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 67665243) has the molecular formula C40H40N2O11 and a molecular weight of 724.76 g/mol. Its IUPAC name is ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID67665243
Molecular FormulaC40H40N2O11
Molecular Weight724.76 g/mol
Exact Mass724.26
IUPAC Nameethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)C(=O)C(NC(=O)OCc1ccccc1)C(OC(c1ccccc1)C(NC(=O)OCc1ccccc1)C(=O)C(=O)OCC)c1ccccc1
InChIInChI=1S/C40H40N2O11/c1-3-49-37(45)33(43)31(41-39(47)51-25-27-17-9-5-10-18-27)35(29-21-13-7-14-22-29)53-36(30-23-15-8-16-24-30)32(34(44)38(46)50-4-2)42-40(48)52-26-28-19-11-6-12-20-28/h5-24,31-32,35-36H,3-4,25-26H2,1-2H3,(H,41,47)(H,42,48)
InChIKeyALOYNJABCNKLJT-UHFFFAOYSA-N
XLogP5.34
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.76
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
ethyl (1E)-N-hydroxy-2-phenyl-2-(phenylmethoxycarbonylamino)ethanimidate
CID 101141605
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 102057605

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 67665243) is ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is CCOC(=O)C(=O)C(NC(=O)OCc1ccccc1)C(OC(c1ccccc1)C(NC(=O)OCc1ccccc1)C(=O)C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ALOYNJABCNKLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O11/c1-3-49-37(45)33(43)31(41-39(47)51-25-27-17-9-5-10-18-27)35(29-21-13-7-14-22-29)53-36(30-23-15-8-16-24-30)32(34(44)38(46)50-4-2)42-40(48)52-26-28-19-11-6-12-20-28/h5-24,31-32,35-36H,3-4,25-26H2,1-2H3,(H,41,47)(H,42,48).
What are the key properties of ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 724.76 g/mol, XLogP of 5.34, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 67665243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).