2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid

C35H40FN5O2S2 — CID 174270735

About 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid

2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid (PubChem CID 174270735) has the molecular formula C35H40FN5O2S2 and a molecular weight of 645.87 g/mol. Its IUPAC name is 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid
• PubChem CID: 174270735
• Molecular Formula: C35H40FN5O2S2
• Molecular Weight: 645.87 g/mol
• Exact Mass: 645.26
• IUPAC Name: 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid
• SMILES: C/N=C1\N=C(/N)[C@@](C)(c2cccc(CC(=O)O)c2)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Sc2ccnc1c2
• InChI: InChI=1S/C35H40FN5O2S2/c1-34(2)12-6-13-35(3,23-8-5-7-22(17-23)18-30(42)43)33(37)41-32(38-4)29-19-24(9-14-40-29)45-31-26(11-16-44-21-34)25-10-15-39-28(25)20-27(31)36/h5,7-10,14-15,17,19-20,39H,6,11-13,16,18,21H2,1-4H3,(H,42,43)(H2,37,38,41)/t35-/m1/s1
• InChIKey: PZJZTOHHLKZLQT-PGUFJCEWSA-N
• XLogP: 7.66
• TPSA: 116.72 Ų
• 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	645.87
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid?

The IUPAC name of 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid (CID 174270735) is 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid is C/N=C1\N=C(/N)[C@@](C)(c2cccc(CC(=O)O)c2)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Sc2ccnc1c2.

What is the InChIKey of 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid?

The InChIKey is PZJZTOHHLKZLQT-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H40FN5O2S2/c1-34(2)12-6-13-35(3,23-8-5-7-22(17-23)18-30(42)43)33(37)41-32(38-4)29-19-24(9-14-40-29)45-31-26(11-16-44-21-34)25-10-15-39-28(25)20-27(31)36/h5,7-10,14-15,17,19-20,39H,6,11-13,16,18,21H2,1-4H3,(H,42,43)(H2,37,38,41)/t35-/m1/s1.

What are the key properties of 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid?

2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid has a molecular weight of 645.87 g/mol, XLogP of 7.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(20R)-21-amino-4-fluoro-16,16,20-trimethyl-23-methylimino-2,14-dithia-7,22,25-triazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]acetic acid is sourced from PubChem (CID 174270735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).