3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

C36H34F2N6O3 — CID 171079644

IUPAC3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
SMILESCC1(c2cccc(CCC(=O)O)c2)CCCCc2cn(nn2)CCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2
InChIInChI=1S/C36H34F2N6O3/c1-36(23-6-4-5-22(17-23)8-11-33(45)46)14-3-2-7-24-21-44(43-42-24)16-13-27-26-12-15-39-31(26)19-30(38)34(27)47-25-9-10-29(37)28(18-25)35-40-20-32(36)41-35/h4-6,9-10,12,15,17-21,39H,2-3,7-8,11,13-14,16H2,1H3,(H,40,41)(H,45,46)
InChIKeyANHCLZMONMNNCC-UHFFFAOYSA-N
MW636.70 g/mol
LogP7.51
Rot. Bonds4

About 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (PubChem CID 171079644) has the molecular formula C36H34F2N6O3 and a molecular weight of 636.70 g/mol. Its IUPAC name is 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
PubChem CID171079644
Molecular FormulaC36H34F2N6O3
Molecular Weight636.70 g/mol
Exact Mass636.27
IUPAC Name3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
SMILESCC1(c2cccc(CCC(=O)O)c2)CCCCc2cn(nn2)CCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2
InChIInChI=1S/C36H34F2N6O3/c1-36(23-6-4-5-22(17-23)8-11-33(45)46)14-3-2-7-24-21-44(43-42-24)16-13-27-26-12-15-39-31(26)19-30(38)34(27)47-25-9-10-29(37)28(18-25)35-40-20-32(36)41-35/h4-6,9-10,12,15,17-21,39H,2-3,7-8,11,13-14,16H2,1H3,(H,40,41)(H,45,46)
InChIKeyANHCLZMONMNNCC-UHFFFAOYSA-N
XLogP7.51
TPSA121.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 176852481
3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 176852593
3-[3-(24,30-difluoro-6-methyl-26-oxa-14-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079503
3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid
CID 171078616
3-[3-(23,29-difluoro-6-methyl-25-oxa-3,12,20,31,32-pentazahexacyclo[24.3.1.12,5.110,13.016,24.017,21]dotriaconta-1(29),2,4,10,12,16,18,21,23,26(30),27-undecaen-6-yl)phenyl]propanoic acid
CID 171079400
methyl 3-[3-(24,30-difluoro-9-hydroxy-6-methyl-26-oxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoate
CID 171078771
3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079534
3-[3-(23,29-difluoro-6,12-dimethyl-10,13-dioxo-25-oxa-3,12,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid
CID 171078411
3-[3-(22,28-difluoro-6,10,10-trimethyl-13,13-dioxo-24-oxa-13λ6-thia-3,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2,4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 171076843
3-[3-(24,30-difluoro-6-methyl-13,26-dioxa-3,9,21,32,33-pentazahexacyclo[25.3.1.12,5.17,10.017,25.018,22]tritriaconta-1(30),2,4,7,9,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079730
2-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]acetic acid
CID 174249889
3-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,18,20,31-pentazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid
CID 174249932

Frequently Asked Questions

What is the IUPAC name of 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (CID 171079644) is 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is CC1(c2cccc(CCC(=O)O)c2)CCCCc2cn(nn2)CCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2.
What is the InChIKey of 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?
The InChIKey is ANHCLZMONMNNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N6O3/c1-36(23-6-4-5-22(17-23)8-11-33(45)46)14-3-2-7-24-21-44(43-42-24)16-13-27-26-12-15-39-31(26)19-30(38)34(27)47-25-9-10-29(37)28(18-25)35-40-20-32(36)41-35/h4-6,9-10,12,15,17-21,39H,2-3,7-8,11,13-14,16H2,1H3,(H,40,41)(H,45,46).
What are the key properties of 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?
3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid has a molecular weight of 636.70 g/mol, XLogP of 7.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 171079644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).