ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C38H40FN3O6 — CID 126633266

IUPACethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1-c1ccc(C)c(c1)OCCOCCOc1cc(F)ccc1-c1cccc-3c1
InChIInChI=1S/C38H40FN3O6/c1-7-45-37(43)36(48-38(4,5)6)34-24(3)40-33-22-30-26-10-8-9-25(19-26)29-14-13-28(39)21-32(29)47-18-16-44-15-17-46-31-20-27(12-11-23(31)2)35(34)42(33)41-30/h8-14,19-22,36H,7,15-18H2,1-6H3/t36-/m0/s1
InChIKeyYBPOIFHRRGMMGG-BHVANESWSA-N
MW653.75 g/mol
LogP7.69
Rot. Bonds4

About ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126633266) has the molecular formula C38H40FN3O6 and a molecular weight of 653.75 g/mol. Its IUPAC name is ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID126633266
Molecular FormulaC38H40FN3O6
Molecular Weight653.75 g/mol
Exact Mass653.29
IUPAC Nameethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1-c1ccc(C)c(c1)OCCOCCOc1cc(F)ccc1-c1cccc-3c1
InChIInChI=1S/C38H40FN3O6/c1-7-45-37(43)36(48-38(4,5)6)34-24(3)40-33-22-30-26-10-8-9-25(19-26)29-14-13-28(39)21-32(29)47-18-16-44-15-17-46-31-20-27(12-11-23(31)2)35(34)42(33)41-30/h8-14,19-22,36H,7,15-18H2,1-6H3/t36-/m0/s1
InChIKeyYBPOIFHRRGMMGG-BHVANESWSA-N
XLogP7.69
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126633266) is ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc3nn2c1-c1ccc(C)c(c1)OCCOCCOc1cc(F)ccc1-c1cccc-3c1.
What is the InChIKey of ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is YBPOIFHRRGMMGG-BHVANESWSA-N. The full InChI is InChI=1S/C38H40FN3O6/c1-7-45-37(43)36(48-38(4,5)6)34-24(3)40-33-22-30-26-10-8-9-25(19-26)29-14-13-28(39)21-32(29)47-18-16-44-15-17-46-31-20-27(12-11-23(31)2)35(34)42(33)41-30/h8-14,19-22,36H,7,15-18H2,1-6H3/t36-/m0/s1.
What are the key properties of ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 653.75 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126633266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).