1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate

C46H49N3O9-2 — CID 158047930

IUPAC1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate
SMILESC=CCOC(=O)CNC(=O)C(O)C(CCC)/N=C(\[O-])OCC1c2ccccc2-c2ccccc21.CCCC(C=O)/N=C(\[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N2O6.C20H21NO3/c1-3-9-22(24(30)25(31)27-15-23(29)33-14-4-2)28-26(32)34-16-21-19-12-7-5-10-17(19)18-11-6-8-13-20(18)21;1-2-7-14(12-22)21-20(23)24-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h4-8,10-13,21-22,24,30H,2-3,9,14-16H2,1H3,(H,27,31)(H,28,32);3-6,8-12,14,19H,2,7,13H2,1H3,(H,21,23)/p-2
InChIKeyIKYTXARANZVOSO-UHFFFAOYSA-L
MW787.91 g/mol
LogP4.81
Rot. Bonds17

About 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate

1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate (PubChem CID 158047930) has the molecular formula C46H49N3O9-2 and a molecular weight of 787.91 g/mol. Its IUPAC name is 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate.

Molecular Properties

Compound Name1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate
PubChem CID158047930
Molecular FormulaC46H49N3O9-2
Molecular Weight787.91 g/mol
Exact Mass787.35
IUPAC Name1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate
SMILESC=CCOC(=O)CNC(=O)C(O)C(CCC)/N=C(\[O-])OCC1c2ccccc2-c2ccccc21.CCCC(C=O)/N=C(\[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N2O6.C20H21NO3/c1-3-9-22(24(30)25(31)27-15-23(29)33-14-4-2)28-26(32)34-16-21-19-12-7-5-10-17(19)18-11-6-8-13-20(18)21;1-2-7-14(12-22)21-20(23)24-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h4-8,10-13,21-22,24,30H,2-3,9,14-16H2,1H3,(H,27,31)(H,28,32);3-6,8-12,14,19H,2,7,13H2,1H3,(H,21,23)/p-2
InChIKeyIKYTXARANZVOSO-UHFFFAOYSA-L
XLogP4.81
TPSA182.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.91
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate 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

1-(9H-fluoren-9-ylmethoxy)-N-(1-methoxy-1-oxopentan-2-yl)methanimidate
CID 58785977
prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
CID 164550283
prop-2-enyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetate
CID 23551074
prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate
CID 171841898
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate
CID 161445836
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673
CID 119079653
CID 119079653
1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206
1-(9H-fluoren-9-ylmethoxy)-N-[5-[[9H-fluoren-9-ylmethoxy(oxido)methylidene]amino]-6-oxoheptyl]methanimidate
CID 59467860

Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate?
The IUPAC name of 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate (CID 158047930) is 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate.
What is the SMILES notation for 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate?
The canonical SMILES for 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate is C=CCOC(=O)CNC(=O)C(O)C(CCC)/N=C(\[O-])OCC1c2ccccc2-c2ccccc21.CCCC(C=O)/N=C(\[O-])OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate?
The InChIKey is IKYTXARANZVOSO-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H30N2O6.C20H21NO3/c1-3-9-22(24(30)25(31)27-15-23(29)33-14-4-2)28-26(32)34-16-21-19-12-7-5-10-17(19)18-11-6-8-13-20(18)21;1-2-7-14(12-22)21-20(23)24-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h4-8,10-13,21-22,24,30H,2-3,9,14-16H2,1H3,(H,27,31)(H,28,32);3-6,8-12,14,19H,2,7,13H2,1H3,(H,21,23)/p-2.
What are the key properties of 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate?
1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate has a molecular weight of 787.91 g/mol, XLogP of 4.81, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-fluoren-9-ylmethoxy)-N-[2-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]methanimidate;1-(9H-fluoren-9-ylmethoxy)-N-(1-oxopentan-2-yl)methanimidate is sourced from PubChem (CID 158047930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).