[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate

C31H41FN4O9 — CID 155510845

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCCCCCNC(=O)Cn1cc(F)c(=O)[nH]c1=O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C31H41FN4O9/c1-19-21-10-9-20(8-7-13-31(2)27(45-31)26(21)44-29(19)41)18-43-25(39)12-11-23(37)33-14-5-3-4-6-15-34-24(38)17-36-16-22(32)28(40)35-30(36)42/h8,16,21,26-27H,1,3-7,9-15,17-18H2,2H3,(H,33,37)(H,34,38)(H,35,40,42)/b20-8+/t21-,26-,27-,31+/m0/s1
InChIKeyPZBOLYAMLYWJCC-XCMLWZPDSA-N
MW632.69 g/mol
LogP1.55
Rot. Bonds14

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate (PubChem CID 155510845) has the molecular formula C31H41FN4O9 and a molecular weight of 632.69 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate
PubChem CID155510845
Molecular FormulaC31H41FN4O9
Molecular Weight632.69 g/mol
Exact Mass632.29
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCCCCCNC(=O)Cn1cc(F)c(=O)[nH]c1=O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C31H41FN4O9/c1-19-21-10-9-20(8-7-13-31(2)27(45-31)26(21)44-29(19)41)18-43-25(39)12-11-23(37)33-14-5-3-4-6-15-34-24(38)17-36-16-22(32)28(40)35-30(36)42/h8,16,21,26-27H,1,3-7,9-15,17-18H2,2H3,(H,33,37)(H,34,38)(H,35,40,42)/b20-8+/t21-,26-,27-,31+/m0/s1
InChIKeyPZBOLYAMLYWJCC-XCMLWZPDSA-N
XLogP1.55
TPSA178.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate (CID 155510845) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCCCCCNC(=O)Cn1cc(F)c(=O)[nH]c1=O)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate?
The InChIKey is PZBOLYAMLYWJCC-XCMLWZPDSA-N. The full InChI is InChI=1S/C31H41FN4O9/c1-19-21-10-9-20(8-7-13-31(2)27(45-31)26(21)44-29(19)41)18-43-25(39)12-11-23(37)33-14-5-3-4-6-15-34-24(38)17-36-16-22(32)28(40)35-30(36)42/h8,16,21,26-27H,1,3-7,9-15,17-18H2,2H3,(H,33,37)(H,34,38)(H,35,40,42)/b20-8+/t21-,26-,27-,31+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate has a molecular weight of 632.69 g/mol, XLogP of 1.55, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[6-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexylamino]-4-oxobutanoate is sourced from PubChem (CID 155510845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).