3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid

C37H40FN3O5S — CID 171076087

IUPAC3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(C2CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3cccc(c3)-c3ccnn32)c1
InChIInChI=1S/C37H40FN3O5S/c1-24(19-35(42)43)25-7-4-8-26(20-25)33-11-6-15-37(2,3)23-47(44,45)18-14-30-29-12-16-39-32(29)22-31(38)36(30)46-28-10-5-9-27(21-28)34-13-17-40-41(33)34/h4-5,7-10,12-13,16-17,20-22,24,33,39H,6,11,14-15,18-19,23H2,1-3H3,(H,42,43)
InChIKeyAKESEWAWYPIFHM-UHFFFAOYSA-N
MW657.81 g/mol
LogP8.30
Rot. Bonds4

About 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid

3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid (PubChem CID 171076087) has the molecular formula C37H40FN3O5S and a molecular weight of 657.81 g/mol. Its IUPAC name is 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid
PubChem CID171076087
Molecular FormulaC37H40FN3O5S
Molecular Weight657.81 g/mol
Exact Mass657.27
IUPAC Name3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(C2CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3cccc(c3)-c3ccnn32)c1
InChIInChI=1S/C37H40FN3O5S/c1-24(19-35(42)43)25-7-4-8-26(20-25)33-11-6-15-37(2,3)23-47(44,45)18-14-30-29-12-16-39-32(29)22-31(38)36(30)46-28-10-5-9-27(21-28)34-13-17-40-41(33)34/h4-5,7-10,12-13,16-17,20-22,24,33,39H,6,11,14-15,18-19,23H2,1-3H3,(H,42,43)
InChIKeyAKESEWAWYPIFHM-UHFFFAOYSA-N
XLogP8.30
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.81
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid?
The IUPAC name of 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid (CID 171076087) is 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid?
The canonical SMILES for 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid is CC(CC(=O)O)c1cccc(C2CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)Oc3cccc(c3)-c3ccnn32)c1.
What is the InChIKey of 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid?
The InChIKey is AKESEWAWYPIFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O5S/c1-24(19-35(42)43)25-7-4-8-26(20-25)33-11-6-15-37(2,3)23-47(44,45)18-14-30-29-12-16-39-32(29)22-31(38)36(30)46-28-10-5-9-27(21-28)34-13-17-40-41(33)34/h4-5,7-10,12-13,16-17,20-22,24,33,39H,6,11,14-15,18-19,23H2,1-3H3,(H,42,43).
What are the key properties of 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid?
3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid has a molecular weight of 657.81 g/mol, XLogP of 8.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(23-fluoro-11,11-dimethyl-13,13-dioxo-25-oxa-13λ6-thia-5,6,20-triazapentacyclo[24.3.1.02,6.016,24.017,21]triaconta-1(30),2,4,16,18,21,23,26,28-nonaen-7-yl)phenyl]butanoic acid is sourced from PubChem (CID 171076087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).