(2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid

C38H41FN8O3 — CID 171079125

About (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid

(2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid (PubChem CID 171079125) has the molecular formula C38H41FN8O3 and a molecular weight of 676.80 g/mol. Its IUPAC name is (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 171079125
• Molecular Formula: C38H41FN8O3
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.33
• IUPAC Name: (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid
• SMILES: C[C@@H](Cc1cccc([C@@]2(C)CCCCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C38H41FN8O3/c1-23(35(48)49)17-24-9-8-10-25(18-24)38(4)14-7-6-13-37(2,3)32-22-47(45-43-32)21-28-27-12-16-40-30(27)20-29(39)33(28)50-26-11-15-41-31(19-26)34-42-36(38)44-46(34)5/h8-12,15-16,18-20,22-23,40H,6-7,13-14,17,21H2,1-5H3,(H,48,49)/t23-,38+/m0/s1
• InChIKey: OUIKTRSRUNHUAJ-NKAOBMQUSA-N
• XLogP: 7.35
• TPSA: 136.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid (CID 171079125) is (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid is C[C@@H](Cc1cccc([C@@]2(C)CCCCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid?

The InChIKey is OUIKTRSRUNHUAJ-NKAOBMQUSA-N. The full InChI is InChI=1S/C38H41FN8O3/c1-23(35(48)49)17-24-9-8-10-25(18-24)38(4)14-7-6-13-37(2,3)32-22-47(45-43-32)21-28-27-12-16-40-30(27)20-29(39)33(28)50-26-11-15-41-31(19-26)34-42-36(38)44-46(34)5/h8-12,15-16,18-20,22-23,40H,6-7,13-14,17,21H2,1-5H3,(H,48,49)/t23-,38+/m0/s1.

What are the key properties of (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid?

(2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 676.80 g/mol, XLogP of 7.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171079125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).