3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid

C37H36F2N4O5 — CID 171078616

About 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid

3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid (PubChem CID 171078616) has the molecular formula C37H36F2N4O5 and a molecular weight of 654.71 g/mol. Its IUPAC name is 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid
• PubChem CID: 171078616
• Molecular Formula: C37H36F2N4O5
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.27
• IUPAC Name: 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid
• SMILES: CC1(c2cccc(CCC(=O)O)c2)CCCCCC(=O)NCC(=O)Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2
• InChI: InChI=1S/C37H36F2N4O5/c1-37(23-7-5-6-22(16-23)9-12-34(46)47)14-4-2-3-8-33(45)41-20-24(44)17-27-26-13-15-40-31(26)19-30(39)35(27)48-25-10-11-29(38)28(18-25)36-42-21-32(37)43-36/h5-7,10-11,13,15-16,18-19,21,40H,2-4,8-9,12,14,17,20H2,1H3,(H,41,45)(H,42,43)(H,46,47)
• InChIKey: NLZNCZBLTWQISU-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 137.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid (CID 171078616) is 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid is CC1(c2cccc(CCC(=O)O)c2)CCCCCC(=O)NCC(=O)Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2.

What is the InChIKey of 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid?

The InChIKey is NLZNCZBLTWQISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N4O5/c1-37(23-7-5-6-22(16-23)9-12-34(46)47)14-4-2-3-8-33(45)41-20-24(44)17-27-26-13-15-40-31(26)19-30(39)35(27)48-25-10-11-29(38)28(18-25)36-42-21-32(37)43-36/h5-7,10-11,13,15-16,18-19,21,40H,2-4,8-9,12,14,17,20H2,1H3,(H,41,45)(H,42,43)(H,46,47).

What are the key properties of 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid?

3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid has a molecular weight of 654.71 g/mol, XLogP of 7.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 171078616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).