(2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C43H36FN3O5 — CID 118336293

About (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118336293) has the molecular formula C43H36FN3O5 and a molecular weight of 693.78 g/mol. Its IUPAC name is (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118336293
• Molecular Formula: C43H36FN3O5
• Molecular Weight: 693.78 g/mol
• Exact Mass: 693.26
• IUPAC Name: (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)-c1ccc(c2ccccc12)OCc1cccc(c1)COc1cc(F)ccc1-c1cccc-3c1
• InChI: InChI=1S/C43H36FN3O5/c1-25-39(41(42(48)49)52-43(2,3)4)40-34-17-18-36(33-14-6-5-13-32(33)34)50-23-26-9-7-10-27(19-26)24-51-37-21-30(44)15-16-31(37)28-11-8-12-29(20-28)35-22-38(45-25)47(40)46-35/h5-22,41H,23-24H2,1-4H3,(H,48,49)/t41-/m0/s1
• InChIKey: PGNSQZRZHKDWRM-RWYGWLOXSA-N
• XLogP: 9.74
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.78
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118336293) is (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)-c1ccc(c2ccccc12)OCc1cccc(c1)COc1cc(F)ccc1-c1cccc-3c1.

What is the InChIKey of (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is PGNSQZRZHKDWRM-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H36FN3O5/c1-25-39(41(42(48)49)52-43(2,3)4)40-34-17-18-36(33-14-6-5-13-32(33)34)50-23-26-9-7-10-27(19-26)24-51-37-21-30(44)15-16-31(37)28-11-8-12-29(20-28)35-22-38(45-25)47(40)46-35/h5-22,41H,23-24H2,1-4H3,(H,48,49)/t41-/m0/s1.

What are the key properties of (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 693.78 g/mol, XLogP of 9.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118336293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).