3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal

C36H41F2N5O2S2 — CID 174271054

About 3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal

3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal (PubChem CID 174271054) has the molecular formula C36H41F2N5O2S2 and a molecular weight of 677.89 g/mol. Its IUPAC name is 3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal.

Molecular Properties

• Compound Name: 3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal
• PubChem CID: 174271054
• Molecular Formula: C36H41F2N5O2S2
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.27
• IUPAC Name: 3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal
• SMILES: C/N=C1\N=C(/N)[C@@](C)(c2cccc(CCC=O)c2)CCCC(C)(C)CS(=O)CCc2c(c(F)c(F)c3[nH]ccc23)Sc2ccnc1c2
• InChI: InChI=1S/C36H41F2N5O2S2/c1-35(2)14-7-15-36(3,24-10-5-8-23(20-24)9-6-18-44)34(39)43-33(40-4)28-21-25(11-16-41-28)46-32-27(13-19-47(45)22-35)26-12-17-42-31(26)29(37)30(32)38/h5,8,10-12,16-18,20-21,42H,6-7,9,13-15,19,22H2,1-4H3,(H2,39,40,43)/t36-,47?/m1/s1
• InChIKey: AEKKEDCZBPVYKW-MLWWNESJSA-N
• XLogP: 7.32
• TPSA: 113.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal?

The IUPAC name of 3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal (CID 174271054) is 3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal.

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

The canonical SMILES for 3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal is C/N=C1\N=C(/N)[C@@](C)(c2cccc(CCC=O)c2)CCCC(C)(C)CS(=O)CCc2c(c(F)c(F)c3[nH]ccc23)Sc2ccnc1c2.

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

The InChIKey is AEKKEDCZBPVYKW-MLWWNESJSA-N. The full InChI is InChI=1S/C36H41F2N5O2S2/c1-35(2)14-7-15-36(3,24-10-5-8-23(20-24)9-6-18-44)34(39)43-33(40-4)28-21-25(11-16-41-28)46-32-27(13-19-47(45)22-35)26-12-17-42-31(26)29(37)30(32)38/h5,8,10-12,16-18,20-21,42H,6-7,9,13-15,19,22H2,1-4H3,(H2,39,40,43)/t36-,47?/m1/s1.

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

3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal has a molecular weight of 677.89 g/mol, XLogP of 7.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(20R)-21-amino-4,5-difluoro-16,16,20-trimethyl-23-methylimino-14-oxo-2,14λ4-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]propanal is sourced from PubChem (CID 174271054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).