3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid

C37H36F2N6O4 — CID 171079294

IUPAC3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2CCOCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ccn2n3)c1)C(=O)O
InChIInChI=1S/C37H36F2N6O4/c1-22(36(46)47)15-23-5-4-6-24(16-23)33-11-14-48-21-37(2,3)34-20-44(43-41-34)19-28-26-9-12-40-32(26)18-30(39)35(28)49-25-7-8-29(38)27(17-25)31-10-13-45(33)42-31/h4-10,12-13,16-18,20,22,33,40H,11,14-15,19,21H2,1-3H3,(H,46,47)
InChIKeyGJLZQFRCGSWQJJ-UHFFFAOYSA-N
MW666.73 g/mol
LogP7.29
Rot. Bonds4

About 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid

3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid (PubChem CID 171079294) has the molecular formula C37H36F2N6O4 and a molecular weight of 666.73 g/mol. Its IUPAC name is 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid
PubChem CID171079294
Molecular FormulaC37H36F2N6O4
Molecular Weight666.73 g/mol
Exact Mass666.28
IUPAC Name3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2CCOCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ccn2n3)c1)C(=O)O
InChIInChI=1S/C37H36F2N6O4/c1-22(36(46)47)15-23-5-4-6-24(16-23)33-11-14-48-21-37(2,3)34-20-44(43-41-34)19-28-26-9-12-40-32(26)18-30(39)35(28)49-25-7-8-29(38)27(17-25)31-10-13-45(33)42-31/h4-10,12-13,16-18,20,22,33,40H,11,14-15,19,21H2,1-3H3,(H,46,47)
InChIKeyGJLZQFRCGSWQJJ-UHFFFAOYSA-N
XLogP7.29
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid (CID 171079294) is 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid is CC(Cc1cccc(C2CCOCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ccn2n3)c1)C(=O)O.
What is the InChIKey of 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is GJLZQFRCGSWQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6O4/c1-22(36(46)47)15-23-5-4-6-24(16-23)33-11-14-48-21-37(2,3)34-20-44(43-41-34)19-28-26-9-12-40-32(26)18-30(39)35(28)49-25-7-8-29(38)27(17-25)31-10-13-45(33)42-31/h4-10,12-13,16-18,20,22,33,40H,11,14-15,19,21H2,1-3H3,(H,46,47).
What are the key properties of 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid?
3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 666.73 g/mol, XLogP of 7.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(24,30-difluoro-11,11-dimethyl-9,26-dioxa-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171079294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).