3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

C37H36F2N6O4 — CID 176852593

About 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (PubChem CID 176852593) has the molecular formula C37H36F2N6O4 and a molecular weight of 666.73 g/mol. Its IUPAC name is 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
• PubChem CID: 176852593
• Molecular Formula: C37H36F2N6O4
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.28
• IUPAC Name: 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
• SMILES: CC1(C)CCC(C)(c2cccc(CCC(=O)O)c2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc(nn2)CO1
• InChI: InChI=1S/C37H36F2N6O4/c1-36(2)12-13-37(3,23-6-4-5-22(15-23)7-10-33(46)47)32-18-41-35(42-32)27-16-25(8-9-29(27)38)49-34-28(20-45-19-24(21-48-36)43-44-45)26-11-14-40-31(26)17-30(34)39/h4-6,8-9,11,14-19,40H,7,10,12-13,20-21H2,1-3H3,(H,41,42)(H,46,47)
• InChIKey: GZSZPYVAKQQARI-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 130.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (CID 176852593) is 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is CC1(C)CCC(C)(c2cccc(CCC(=O)O)c2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2Cn2cc(nn2)CO1.

What is the InChIKey of 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The InChIKey is GZSZPYVAKQQARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6O4/c1-36(2)12-13-37(3,23-6-4-5-22(15-23)7-10-33(46)47)32-18-41-35(42-32)27-16-25(8-9-29(27)38)49-34-28(20-45-19-24(21-48-36)43-44-45)26-11-14-40-31(26)17-30(34)39/h4-6,8-9,11,14-19,40H,7,10,12-13,20-21H2,1-3H3,(H,41,42)(H,46,47).

What are the key properties of 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid has a molecular weight of 666.73 g/mol, XLogP of 7.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 176852593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).