[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine

C61H100N6O20P2Si — CID 159519740

IUPAC[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine
SMILESCC(C)=NO.COc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)(N[C@@H](C)C(=O)OCCCN1CCOCC1)ON=C(C)C)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2.C[C@H](N)C(=O)OCCCN1CCOCC1
InChIInChI=1S/C28H42N3O9P.C20H31O7PSi.C10H20N2O3.C3H7NO/c1-18(2)29-40-41(35,30-21(5)27(33)38-13-7-10-31-11-14-37-15-12-31)17-19(3)8-9-22-25(32)24-23(16-39-28(24)34)20(4)26(22)36-6;1-13(12-28(22,23)24)7-8-15-18(25-3)14(2)16-11-27-20(21)17(16)19(15)26-9-10-29(4,5)6;1-9(11)10(13)15-6-2-3-12-4-7-14-8-5-12;1-3(2)4-5/h8,21,32H,7,9-17H2,1-6H3,(H,30,35);7H,8-12H2,1-6H3,(H2,22,23,24);9H,2-8,11H2,1H3;5H,1-2H3/b19-8+;13-7+;;/t21-,41?;;9-;/m0.0./s1
InChIKeyMBQPRMXTZBRMTR-QRCUCLPHSA-N
MW1327.53 g/mol
LogP8.23
Rot. Bonds28

About [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine

[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine (PubChem CID 159519740) has the molecular formula C61H100N6O20P2Si and a molecular weight of 1327.53 g/mol. Its IUPAC name is [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine.

Molecular Properties

Compound Name[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine
PubChem CID159519740
Molecular FormulaC61H100N6O20P2Si
Molecular Weight1327.53 g/mol
Exact Mass1326.62
IUPAC Name[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine
SMILESCC(C)=NO.COc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)(N[C@@H](C)C(=O)OCCCN1CCOCC1)ON=C(C)C)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2.C[C@H](N)C(=O)OCCCN1CCOCC1
InChIInChI=1S/C28H42N3O9P.C20H31O7PSi.C10H20N2O3.C3H7NO/c1-18(2)29-40-41(35,30-21(5)27(33)38-13-7-10-31-11-14-37-15-12-31)17-19(3)8-9-22-25(32)24-23(16-39-28(24)34)20(4)26(22)36-6;1-13(12-28(22,23)24)7-8-15-18(25-3)14(2)16-11-27-20(21)17(16)19(15)26-9-10-29(4,5)6;1-9(11)10(13)15-6-2-3-12-4-7-14-8-5-12;1-3(2)4-5/h8,21,32H,7,9-17H2,1-6H3,(H,30,35);7H,8-12H2,1-6H3,(H2,22,23,24);9H,2-8,11H2,1H3;5H,1-2H3/b19-8+;13-7+;;/t21-,41?;;9-;/m0.0./s1
InChIKeyMBQPRMXTZBRMTR-QRCUCLPHSA-N
XLogP8.23
TPSA344.89 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.53
LogP ≤ 58.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine with MolForge

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Launch Full Analysis

Related Compounds

[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid
CID 143223492
sodium;6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;ethyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]amino]propanoate;ethyl (2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;ethyl (2S)-2-hydroxypropanoate;ethyl (2S)-2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoate;(2S)-2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methylphosphoryl]oxypropanoic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]-methylphosphinic acid;[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;hydroxide
CID 159387167
acetonitrile;[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-1-methoxy-4-methyl-1-oxohex-4-en-2-yl]phosphonic acid;methyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-[methoxy(methyl)phosphoryl]-4-methylhex-4-enoate
CID 159515926
methyl 2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]-2-methylpropanoate
CID 11540533
[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl]phosphinic acid
CID 59794522
2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate
CID 76828040
(E)-N-(2-diethoxyphosphorylethyl)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enamide;2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethylphosphonic acid
CID 162125770
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid
CID 67416139
6-[(E)-4-bromo-3-methylbut-2-enyl]-5-ethyl-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]phosphonic acid
CID 161375927
[6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methyl-2-(2-trimethylsilylethoxycarbonylsulfamoylamino)hex-4-enyl]phosphonic acid
CID 154432002
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 66923630

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine?
The IUPAC name of [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine (CID 159519740) is [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine.
What is the SMILES notation for [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine?
The canonical SMILES for [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine is CC(C)=NO.COc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)(N[C@@H](C)C(=O)OCCCN1CCOCC1)ON=C(C)C)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2.C[C@H](N)C(=O)OCCCN1CCOCC1.
What is the InChIKey of [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine?
The InChIKey is MBQPRMXTZBRMTR-QRCUCLPHSA-N. The full InChI is InChI=1S/C28H42N3O9P.C20H31O7PSi.C10H20N2O3.C3H7NO/c1-18(2)29-40-41(35,30-21(5)27(33)38-13-7-10-31-11-14-37-15-12-31)17-19(3)8-9-22-25(32)24-23(16-39-28(24)34)20(4)26(22)36-6;1-13(12-28(22,23)24)7-8-15-18(25-3)14(2)16-11-27-20(21)17(16)19(15)26-9-10-29(4,5)6;1-9(11)10(13)15-6-2-3-12-4-7-14-8-5-12;1-3(2)4-5/h8,21,32H,7,9-17H2,1-6H3,(H,30,35);7H,8-12H2,1-6H3,(H2,22,23,24);9H,2-8,11H2,1H3;5H,1-2H3/b19-8+;13-7+;;/t21-,41?;;9-;/m0.0./s1.
What are the key properties of [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine?
[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine has a molecular weight of 1327.53 g/mol, XLogP of 8.23, 28 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphonic acid;3-morpholin-4-ylpropyl (2S)-2-aminopropanoate;3-morpholin-4-ylpropyl (2S)-2-[[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-(propan-2-ylideneamino)oxyphosphoryl]amino]propanoate;N-propan-2-ylidenehydroxylamine is sourced from PubChem (CID 159519740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).