3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid

C38H40F2N4O4S — CID 174265674

About 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid

3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid (PubChem CID 174265674) has the molecular formula C38H40F2N4O4S and a molecular weight of 686.83 g/mol. Its IUPAC name is 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid
• PubChem CID: 174265674
• Molecular Formula: C38H40F2N4O4S
• Molecular Weight: 686.83 g/mol
• Exact Mass: 686.27
• IUPAC Name: 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1cccc(C2(C)CCC(=O)C(C)(C)CSCCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C38H40F2N4O4S/c1-22(35(46)47)17-23-7-6-8-24(18-23)38(4)14-11-32(45)37(2,3)21-49-16-13-27-26-12-15-41-31(26)20-30(40)33(27)48-25-9-10-29(39)28(19-25)34-42-36(38)43-44(34)5/h6-10,12,15,18-20,22,41H,11,13-14,16-17,21H2,1-5H3,(H,46,47)
• InChIKey: GCJFSOIGWNAAJL-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.83
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid (CID 174265674) is 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid is CC(Cc1cccc(C2(C)CCC(=O)C(C)(C)CSCCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid?

The InChIKey is GCJFSOIGWNAAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N4O4S/c1-22(35(46)47)17-23-7-6-8-24(18-23)38(4)14-11-32(45)37(2,3)21-49-16-13-27-26-12-15-41-31(26)20-30(40)33(27)48-25-9-10-29(39)28(19-25)34-42-36(38)43-44(34)5/h6-10,12,15,18-20,22,41H,11,13-14,16-17,21H2,1-5H3,(H,46,47).

What are the key properties of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid?

3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 686.83 g/mol, XLogP of 8.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9-oxo-24-oxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 174265674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).