3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid

C37H42F2N4O3S — CID 174267815

About 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid

3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid (PubChem CID 174267815) has the molecular formula C37H42F2N4O3S and a molecular weight of 660.83 g/mol. Its IUPAC name is 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid
• PubChem CID: 174267815
• Molecular Formula: C37H42F2N4O3S
• Molecular Weight: 660.83 g/mol
• Exact Mass: 660.29
• IUPAC Name: 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid
• SMILES: CC/N=C1\N=C(/N)C(c2cccc(CCC(=O)O)c2)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2
• InChI: InChI=1S/C37H42F2N4O3S/c1-4-41-36-29-20-25(11-12-30(29)38)46-34-28(27-14-17-42-32(27)21-31(34)39)15-18-47-22-37(2,3)16-6-9-26(35(40)43-36)24-8-5-7-23(19-24)10-13-33(44)45/h5,7-8,11-12,14,17,19-21,26,42H,4,6,9-10,13,15-16,18,22H2,1-3H3,(H,44,45)(H2,40,41,43)
• InChIKey: JHVGGXPTDTZQPO-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 113.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.83
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid (CID 174267815) is 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid is CC/N=C1\N=C(/N)C(c2cccc(CCC(=O)O)c2)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2.

What is the InChIKey of 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid?

The InChIKey is JHVGGXPTDTZQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N4O3S/c1-4-41-36-29-20-25(11-12-30(29)38)46-34-28(27-14-17-42-32(27)21-31(34)39)15-18-47-22-37(2,3)16-6-9-26(35(40)43-36)24-8-5-7-23(19-24)10-13-33(44)45/h5,7-8,11-12,14,17,19-21,26,42H,4,6,9-10,13,15-16,18,22H2,1-3H3,(H,44,45)(H2,40,41,43).

What are the key properties of 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid?

3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid has a molecular weight of 660.83 g/mol, XLogP of 8.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid is sourced from PubChem (CID 174267815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).