16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene

C64H56F6N10O8S3 — CID 123875052

About 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene

16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene (PubChem CID 123875052) has the molecular formula C64H56F6N10O8S3 and a molecular weight of 1303.40 g/mol. Its IUPAC name is 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene.

Molecular Properties

• Compound Name: 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
• PubChem CID: 123875052
• Molecular Formula: C64H56F6N10O8S3
• Molecular Weight: 1303.40 g/mol
• Exact Mass: 1302.33
• IUPAC Name: 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
• SMILES: CS(N)(=O)=Cc1cc2cc(c1)OCCCCOc1cc(F)c(CSCc3cc4nc(c3)OCCCOc3cc(F)c(CS(=O)Cc5cc6nc(c5)OCCCOc5cc(F)ccc5-c5cc(ncc5F)N6)cc3-c3cc(ncc3F)N4)cc1-c1nc(ncc1F)N2
• InChI: InChI=1S/C64H56F6N10O8S3/c1-91(71,82)35-38-14-42-23-43(15-38)83-8-2-3-9-84-56-26-49(66)39(20-48(56)63-53(70)30-74-64(75-42)80-63)32-89-31-36-16-59-76-58-25-46(52(69)29-73-58)47-21-40(50(67)27-55(47)86-11-5-12-87-61(18-36)78-59)34-90(81)33-37-17-60-77-57-24-45(51(68)28-72-57)44-7-6-41(65)22-54(44)85-10-4-13-88-62(19-37)79-60/h6-7,14-30,35H,2-5,8-13,31-34H2,1H3,(H2,71,82)(H,72,77,79)(H,73,76,78)(H,74,75,80)
• InChIKey: DZEXGRGBROGUMZ-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 228.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.40
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?

The IUPAC name of 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene (CID 123875052) is 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene.

What is the SMILES notation for 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?

The canonical SMILES for 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene is CS(N)(=O)=Cc1cc2cc(c1)OCCCCOc1cc(F)c(CSCc3cc4nc(c3)OCCCOc3cc(F)c(CS(=O)Cc5cc6nc(c5)OCCCOc5cc(F)ccc5-c5cc(ncc5F)N6)cc3-c3cc(ncc3F)N4)cc1-c1nc(ncc1F)N2.

What is the InChIKey of 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?

The InChIKey is DZEXGRGBROGUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56F6N10O8S3/c1-91(71,82)35-38-14-42-23-43(15-38)83-8-2-3-9-84-56-26-49(66)39(20-48(56)63-53(70)30-74-64(75-42)80-63)32-89-31-36-16-59-76-58-25-46(52(69)29-73-58)47-21-40(50(67)27-55(47)86-11-5-12-87-61(18-36)78-59)34-90(81)33-37-17-60-77-57-24-45(51(68)28-72-57)44-7-6-41(65)22-54(44)85-10-4-13-88-62(19-37)79-60/h6-7,14-30,35H,2-5,8-13,31-34H2,1H3,(H2,71,82)(H,72,77,79)(H,73,76,78)(H,74,75,80).

What are the key properties of 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene?

16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene has a molecular weight of 1303.40 g/mol, XLogP of 12.82, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-4-[[4-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfinylmethyl]-5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl]methylsulfanylmethyl]-5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 123875052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).