24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid

C37H40FN3O7S — CID 174266584

About 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid

24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid (PubChem CID 174266584) has the molecular formula C37H40FN3O7S and a molecular weight of 689.81 g/mol. Its IUPAC name is 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid.

Molecular Properties

• Compound Name: 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid
• PubChem CID: 174266584
• Molecular Formula: C37H40FN3O7S
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.26
• IUPAC Name: 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid
• SMILES: CC1(C)CCCC(c2cccc(CCC(=O)O)c2)/N=C/C=C(N)c2cccc(c2)Oc2c(F)cc3[nH]ccc3c2CC(C(=O)O)S(=O)(=O)C1
• InChI: InChI=1S/C37H40FN3O7S/c1-37(2)15-5-10-31(25-8-3-6-23(18-25)11-12-34(42)43)40-17-14-30(39)24-7-4-9-26(19-24)48-35-28(20-33(36(44)45)49(46,47)22-37)27-13-16-41-32(27)21-29(35)38/h3-4,6-9,13-14,16-19,21,31,33,41H,5,10-12,15,20,22,39H2,1-2H3,(H,42,43)(H,44,45)/b30-14?,40-17+
• InChIKey: VMWNRSKZFBRYPQ-YAJFKHMZSA-N
• XLogP: 6.85
• TPSA: 172.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid?

The IUPAC name of 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid (CID 174266584) is 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid.

What is the SMILES notation for 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid?

The canonical SMILES for 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid is CC1(C)CCCC(c2cccc(CCC(=O)O)c2)/N=C/C=C(N)c2cccc(c2)Oc2c(F)cc3[nH]ccc3c2CC(C(=O)O)S(=O)(=O)C1.

What is the InChIKey of 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid?

The InChIKey is VMWNRSKZFBRYPQ-YAJFKHMZSA-N. The full InChI is InChI=1S/C37H40FN3O7S/c1-37(2)15-5-10-31(25-8-3-6-23(18-25)11-12-34(42)43)40-17-14-30(39)24-7-4-9-26(19-24)48-35-28(20-33(36(44)45)49(46,47)22-37)27-13-16-41-32(27)21-29(35)38/h3-4,6-9,13-14,16-19,21,31,33,41H,5,10-12,15,20,22,39H2,1-2H3,(H,42,43)(H,44,45)/b30-14?,40-17+.

What are the key properties of 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid?

24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid has a molecular weight of 689.81 g/mol, XLogP of 6.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 24-amino-20-[3-(2-carboxyethyl)phenyl]-4-fluoro-16,16-dimethyl-14,14-dioxo-2-oxa-14λ6-thia-7,21-diazatetracyclo[23.3.1.03,11.06,10]nonacosa-1(28),3,5,8,10,21,23,25(29),26-nonaene-13-carboxylic acid is sourced from PubChem (CID 174266584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).