2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid

About 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid

2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid (PubChem CID 171076512) has the molecular formula C34H36F2N4O4S and a molecular weight of 634.75 g/mol. Its IUPAC name is 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid.

Molecular Properties

Compound Name	2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid
PubChem CID	171076512
Molecular Formula	C34H36F2N4O4S
Molecular Weight	634.75 g/mol
Exact Mass	634.24
IUPAC Name	2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid
SMILES	C/N=C1/N=C(\N)C(C)(c2cccc(CC(=O)O)c2)OCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2
InChI	InChI=1S/C34H36F2N4O4S/c1-33(2)18-43-34(3,21-7-5-6-20(14-21)15-29(41)42)32(37)40-31(38-4)25-16-22(8-9-26(25)35)44-30-24(11-13-45-19-33)23-10-12-39-28(23)17-27(30)36/h5-10,12,14,16-17,39H,11,13,15,18-19H2,1-4H3,(H,41,42)(H2,37,38,40)
InChIKey	GVPPWACPHDHRHB-UHFFFAOYSA-N
XLogP	6.85
TPSA	122.29 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.75
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid?

The IUPAC name of 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid (CID 171076512) is 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid.

What is the SMILES notation for 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid?

The canonical SMILES for 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid is C/N=C1/N=C(\N)C(C)(c2cccc(CC(=O)O)c2)OCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2.

What is the InChIKey of 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid?

The InChIKey is GVPPWACPHDHRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4O4S/c1-33(2)18-43-34(3,21-7-5-6-20(14-21)15-29(41)42)32(37)40-31(38-4)25-16-22(8-9-26(25)35)44-30-24(11-13-45-19-33)23-10-12-39-28(23)17-27(30)36/h5-10,12,14,16-17,39H,11,13,15,18-19H2,1-4H3,(H,41,42)(H2,37,38,40).

What are the key properties of 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid?

2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid has a molecular weight of 634.75 g/mol, XLogP of 6.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid is sourced from PubChem (CID 171076512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).