1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate

C28H33NO7 — CID 58435742

IUPAC1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C28H33NO7/c1-3-35-26(31)17-11-10-16-24(29-28(33)36-20-22-14-8-5-9-15-22)25(30)19-23(27(32)34-2)18-21-12-6-4-7-13-21/h4-9,11-15,17,23-24H,3,10,16,18-20H2,1-2H3,(H,29,33)/b17-11+/t23-,24+/m1/s1
InChIKeyHQSYNBVFPVPAHO-NXWZAAMYSA-N
MW495.57 g/mol
LogP4.17
Rot. Bonds14

About 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate

1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate (PubChem CID 58435742) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate
PubChem CID58435742
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C28H33NO7/c1-3-35-26(31)17-11-10-16-24(29-28(33)36-20-22-14-8-5-9-15-22)25(30)19-23(27(32)34-2)18-21-12-6-4-7-13-21/h4-9,11-15,17,23-24H,3,10,16,18-20H2,1-2H3,(H,29,33)/b17-11+/t23-,24+/m1/s1
InChIKeyHQSYNBVFPVPAHO-NXWZAAMYSA-N
XLogP4.17
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate with MolForge

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Related Compounds

benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate?
The IUPAC name of 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate (CID 58435742) is 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate.
What is the SMILES notation for 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate?
The canonical SMILES for 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate is CCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate?
The InChIKey is HQSYNBVFPVPAHO-NXWZAAMYSA-N. The full InChI is InChI=1S/C28H33NO7/c1-3-35-26(31)17-11-10-16-24(29-28(33)36-20-22-14-8-5-9-15-22)25(30)19-23(27(32)34-2)18-21-12-6-4-7-13-21/h4-9,11-15,17,23-24H,3,10,16,18-20H2,1-2H3,(H,29,33)/b17-11+/t23-,24+/m1/s1.
What are the key properties of 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate?
1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate has a molecular weight of 495.57 g/mol, XLogP of 4.17, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 10-O-methyl (E,6S,9R)-9-benzyl-7-oxo-6-(phenylmethoxycarbonylamino)dec-2-enedioate is sourced from PubChem (CID 58435742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).