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

C36H33F2N5O3 — CID 171079400

IUPAC3-[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
SMILESCC1(c2cccc(CCC(=O)O)c2)CCCc2cnc([nH]2)CCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2
InChIInChI=1S/C36H33F2N5O3/c1-36(22-5-2-4-21(16-22)7-12-33(44)45)14-3-6-23-19-40-32(42-23)11-9-26-25-13-15-39-30(25)18-29(38)34(26)46-24-8-10-28(37)27(17-24)35-41-20-31(36)43-35/h2,4-5,8,10,13,15-20,39H,3,6-7,9,11-12,14H2,1H3,(H,40,42)(H,41,43)(H,44,45)
InChIKeyIGDMDTFABWGZBA-UHFFFAOYSA-N
MW621.69 g/mol
LogP7.80
Rot. Bonds4

About 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

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 (PubChem CID 171079400) has the molecular formula C36H33F2N5O3 and a molecular weight of 621.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID171079400
Molecular FormulaC36H33F2N5O3
Molecular Weight621.69 g/mol
Exact Mass621.26
IUPAC Name3-[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
SMILESCC1(c2cccc(CCC(=O)O)c2)CCCc2cnc([nH]2)CCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2
InChIInChI=1S/C36H33F2N5O3/c1-36(22-5-2-4-21(16-22)7-12-33(44)45)14-3-6-23-19-40-32(42-23)11-9-26-25-13-15-39-30(25)18-29(38)34(26)46-24-8-10-28(37)27(17-24)35-41-20-31(36)43-35/h2,4-5,8,10,13,15-20,39H,3,6-7,9,11-12,14H2,1H3,(H,40,42)(H,41,43)(H,44,45)
InChIKeyIGDMDTFABWGZBA-UHFFFAOYSA-N
XLogP7.80
TPSA119.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(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-(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
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-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
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-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-6,11,11,14-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
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-(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-(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
21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene
CID 171078024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(c2cccc(CCC(=O)O)c2)CCCc2cnc([nH]2)CCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2.
What is the InChIKey of 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?
The InChIKey is IGDMDTFABWGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N5O3/c1-36(22-5-2-4-21(16-22)7-12-33(44)45)14-3-6-23-19-40-32(42-23)11-9-26-25-13-15-39-30(25)18-29(38)34(26)46-24-8-10-28(37)27(17-24)35-41-20-31(36)43-35/h2,4-5,8,10,13,15-20,39H,3,6-7,9,11-12,14H2,1H3,(H,40,42)(H,41,43)(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 621.69 g/mol, XLogP of 7.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171079400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).