3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid

C40H49F2N5O3S — CID 174271733

About 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid

3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid (PubChem CID 174271733) has the molecular formula C40H49F2N5O3S and a molecular weight of 717.93 g/mol. Its IUPAC name is 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid
• PubChem CID: 174271733
• Molecular Formula: C40H49F2N5O3S
• Molecular Weight: 717.93 g/mol
• Exact Mass: 717.35
• IUPAC Name: 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid
• SMILES: C/N=C1\N=C(/N)[C@@](C)(c2cccc(CC(C)(C)C(=O)O)c2)CCCC(C)(C)CS(=O)CCc2c(c(F)c(F)c3[nH]ccc23)C(C)c2ccnc1c2
• InChI: InChI=1S/C40H49F2N5O3S/c1-24-26-12-17-45-30(21-26)35(44-7)47-36(43)40(6,27-11-8-10-25(20-27)22-39(4,5)37(48)49)16-9-15-38(2,3)23-51(50)19-14-28-29-13-18-46-34(29)33(42)32(41)31(24)28/h8,10-13,17-18,20-21,24,46H,9,14-16,19,22-23H2,1-7H3,(H,48,49)(H2,43,44,47)/t24?,40-,51?/m1/s1
• InChIKey: CVRQXBUDTCMFDM-ACAQGKOASA-N
• XLogP: 7.84
• TPSA: 133.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.93
LogP ≤ 5	7.84
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-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid (CID 174271733) is 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid is C/N=C1\N=C(/N)[C@@](C)(c2cccc(CC(C)(C)C(=O)O)c2)CCCC(C)(C)CS(=O)CCc2c(c(F)c(F)c3[nH]ccc23)C(C)c2ccnc1c2.

What is the InChIKey of 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid?

The InChIKey is CVRQXBUDTCMFDM-ACAQGKOASA-N. The full InChI is InChI=1S/C40H49F2N5O3S/c1-24-26-12-17-45-30(21-26)35(44-7)47-36(43)40(6,27-11-8-10-25(20-27)22-39(4,5)37(48)49)16-9-15-38(2,3)23-51(50)19-14-28-29-13-18-46-34(29)33(42)32(41)31(24)28/h8,10-13,17-18,20-21,24,46H,9,14-16,19,22-23H2,1-7H3,(H,48,49)(H2,43,44,47)/t24?,40-,51?/m1/s1.

What are the key properties of 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid?

3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid has a molecular weight of 717.93 g/mol, XLogP of 7.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(20R)-21-amino-4,5-difluoro-2,16,16,20-tetramethyl-23-methylimino-14-oxo-14λ4-thia-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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 174271733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).