ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

C35H47N5O8 — CID 118122442

IUPACethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESC=C1C(NC(C)C(=O)N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C(/C(=O)OCC)c2cnc(N)nc2)OC1=O
InChIInChI=1S/C35H47N5O8/c1-6-47-32(45)29(23-17-37-33(36)38-18-23)26-15-22(31(44)48-26)7-8-24-20(2)25(39-21(3)30(43)40-11-13-46-14-12-40)16-27-34(24,4)10-9-28(42)35(27,5)19-41/h7-8,15,17-18,21,24-25,27-28,39,41-42H,2,6,9-14,16,19H2,1,3-5H3,(H2,36,37,38)/b8-7+,29-26-/t21?,24?,25?,27?,28-,34-,35+/m1/s1
InChIKeyJGXUUPAKBJZTLL-GNTQVICESA-N
MW665.79 g/mol
LogP1.93
Rot. Bonds9

About ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate

ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (PubChem CID 118122442) has the molecular formula C35H47N5O8 and a molecular weight of 665.79 g/mol. Its IUPAC name is ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
PubChem CID118122442
Molecular FormulaC35H47N5O8
Molecular Weight665.79 g/mol
Exact Mass665.34
IUPAC Nameethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate
SMILESC=C1C(NC(C)C(=O)N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C(/C(=O)OCC)c2cnc(N)nc2)OC1=O
InChIInChI=1S/C35H47N5O8/c1-6-47-32(45)29(23-17-37-33(36)38-18-23)26-15-22(31(44)48-26)7-8-24-20(2)25(39-21(3)30(43)40-11-13-46-14-12-40)16-27-34(24,4)10-9-28(42)35(27,5)19-41/h7-8,15,17-18,21,24-25,27-28,39,41-42H,2,6,9-14,16,19H2,1,3-5H3,(H2,36,37,38)/b8-7+,29-26-/t21?,24?,25?,27?,28-,34-,35+/m1/s1
InChIKeyJGXUUPAKBJZTLL-GNTQVICESA-N
XLogP1.93
TPSA186.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The IUPAC name of ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate (CID 118122442) is ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The canonical SMILES for ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is C=C1C(NC(C)C(=O)N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C(/C(=O)OCC)c2cnc(N)nc2)OC1=O.
What is the InChIKey of ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
The InChIKey is JGXUUPAKBJZTLL-GNTQVICESA-N. The full InChI is InChI=1S/C35H47N5O8/c1-6-47-32(45)29(23-17-37-33(36)38-18-23)26-15-22(31(44)48-26)7-8-24-20(2)25(39-21(3)30(43)40-11-13-46-14-12-40)16-27-34(24,4)10-9-28(42)35(27,5)19-41/h7-8,15,17-18,21,24-25,27-28,39,41-42H,2,6,9-14,16,19H2,1,3-5H3,(H2,36,37,38)/b8-7+,29-26-/t21?,24?,25?,27?,28-,34-,35+/m1/s1.
What are the key properties of ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate?
ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate has a molecular weight of 665.79 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]-2-(2-aminopyrimidin-5-yl)acetate is sourced from PubChem (CID 118122442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).