ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate

C38H44F2IN5O2S3 — CID 174270921

About ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate

ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate (PubChem CID 174270921) has the molecular formula C38H44F2IN5O2S3 and a molecular weight of 863.90 g/mol. Its IUPAC name is ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate
• PubChem CID: 174270921
• Molecular Formula: C38H44F2IN5O2S3
• Molecular Weight: 863.90 g/mol
• Exact Mass: 863.17
• IUPAC Name: ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate
• SMILES: CCOC(=O)CCc1cccc([C@@]2(C)CCCC(C)(C)CSCCc3c(c(F)cc4c3ccn4SI)Sc3ccnc(c3)C(=N/C)/N=C/2N)c1F
• InChI: InChI=1S/C38H44F2IN5O2S3/c1-6-48-32(47)12-11-24-9-7-10-28(33(24)40)38(4)17-8-16-37(2,3)23-49-20-15-27-26-14-19-46(51-41)31(26)22-29(39)34(27)50-25-13-18-44-30(21-25)35(43-5)45-36(38)42/h7,9-10,13-14,18-19,21-22H,6,8,11-12,15-17,20,23H2,1-5H3,(H2,42,43,45)/t38-/m1/s1
• InChIKey: CQBRHWGAECLVEC-KXQOOQHDSA-N
• XLogP: 9.98
• TPSA: 94.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.90
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate?

The IUPAC name of ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate (CID 174270921) is ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate?

The canonical SMILES for ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate is CCOC(=O)CCc1cccc([C@@]2(C)CCCC(C)(C)CSCCc3c(c(F)cc4c3ccn4SI)Sc3ccnc(c3)C(=N/C)/N=C/2N)c1F.

What is the InChIKey of ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate?

The InChIKey is CQBRHWGAECLVEC-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H44F2IN5O2S3/c1-6-48-32(47)12-11-24-9-7-10-28(33(24)40)38(4)17-8-16-37(2,3)23-49-20-15-27-26-14-19-46(51-41)31(26)22-29(39)34(27)50-25-13-18-44-30(21-25)35(43-5)45-36(38)42/h7,9-10,13-14,18-19,21-22H,6,8,11-12,15-17,20,23H2,1-5H3,(H2,42,43,45)/t38-/m1/s1.

What are the key properties of ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate?

ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate has a molecular weight of 863.90 g/mol, XLogP of 9.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(20R)-21-amino-4-fluoro-7-iodosulfanyl-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]-2-fluorophenyl]propanoate is sourced from PubChem (CID 174270921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).