3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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

C38H42F2N4O6S2 — CID 171076155

About 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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 171076155) has the molecular formula C38H42F2N4O6S2 and a molecular weight of 752.91 g/mol. Its IUPAC name is 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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: 171076155
• Molecular Formula: C38H42F2N4O6S2
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.25
• IUPAC Name: 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)S(=O)(=O)c3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C38H42F2N4O6S2/c1-23(35(45)46)18-24-8-6-9-25(19-24)38(4)15-7-14-37(2,3)22-51(47,48)17-13-28-27-12-16-41-32(27)21-31(40)33(28)52(49,50)26-10-11-30(39)29(20-26)34-42-36(38)43-44(34)5/h6,8-12,16,19-21,23,41H,7,13-15,17-18,22H2,1-5H3,(H,45,46)
• InChIKey: FILBAVOVEDGJGG-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 152.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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 171076155) is 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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)CCCC(C)(C)CS(=O)(=O)CCc3c(c(F)cc4[nH]ccc34)S(=O)(=O)c3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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 FILBAVOVEDGJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N4O6S2/c1-23(35(45)46)18-24-8-6-9-25(19-24)38(4)15-7-14-37(2,3)22-51(47,48)17-13-28-27-12-16-41-32(27)21-31(40)33(28)52(49,50)26-10-11-30(39)29(20-26)34-42-36(38)43-44(34)5/h6,8-12,16,19-21,23,41H,7,13-15,17-18,22H2,1-5H3,(H,45,46).

What are the key properties of 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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 752.91 g/mol, XLogP of 6.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-12,12,24,24-tetraoxo-12λ6,24λ6-dithia-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 171076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).