4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene

C63H56F6N12O9S3 — CID 123882897

About 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene

4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene (PubChem CID 123882897) has the molecular formula C63H56F6N12O9S3 and a molecular weight of 1335.40 g/mol. Its IUPAC name is 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene.

Molecular Properties

• Compound Name: 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene
• PubChem CID: 123882897
• Molecular Formula: C63H56F6N12O9S3
• Molecular Weight: 1335.40 g/mol
• Exact Mass: 1334.34
• IUPAC Name: 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene
• SMILES: CS(N)(=O)=Cc1cc2nc(c1)OCCCOc1cc(F)c(CS(N)(=O)=Cc3cc4nc(c3)OCCCOc3cc(F)c(C=S(N)(=O)Cc5cc6nc(c5)OCCCOc5cc(F)ccc5-c5cc(ncc5F)N6)cc3-c3cc(ncc3F)N4)cc1-c1cc(ncc1F)N2
• InChI: InChI=1S/C63H56F6N12O9S3/c1-91(70,82)30-35-13-58-77-56-23-43(50(68)28-74-56)45-19-38(47(65)25-53(45)86-8-3-11-88-61(16-35)79-58)34-93(72,84)32-37-15-60-78-57-24-44(51(69)29-75-57)46-20-39(48(66)26-54(46)87-9-4-12-90-63(18-37)81-60)33-92(71,83)31-36-14-59-76-55-22-42(49(67)27-73-55)41-6-5-40(64)21-52(41)85-7-2-10-89-62(17-36)80-59/h5-6,13-30,32-33H,2-4,7-12,31,34H2,1H3,(H2,70,82)(H2,71,83)(H2,72,84)(H,73,76,80)(H,74,77,79)(H,75,78,81)
• InChIKey: FJUUSDQHNDIVJL-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 298.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1335.40
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	6
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 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene?

The IUPAC name of 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene (CID 123882897) is 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene.

What is the SMILES notation for 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene?

The canonical SMILES for 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene is CS(N)(=O)=Cc1cc2nc(c1)OCCCOc1cc(F)c(CS(N)(=O)=Cc3cc4nc(c3)OCCCOc3cc(F)c(C=S(N)(=O)Cc5cc6nc(c5)OCCCOc5cc(F)ccc5-c5cc(ncc5F)N6)cc3-c3cc(ncc3F)N4)cc1-c1cc(ncc1F)N2.

What is the InChIKey of 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene?

The InChIKey is FJUUSDQHNDIVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56F6N12O9S3/c1-91(70,82)30-35-13-58-77-56-23-43(50(68)28-74-56)45-19-38(47(65)25-53(45)86-8-3-11-88-61(16-35)79-58)34-93(72,84)32-37-15-60-78-57-24-44(51(69)29-75-57)46-20-39(48(66)26-54(46)87-9-4-12-90-63(18-37)81-60)33-92(71,83)31-36-14-59-76-55-22-42(49(67)27-73-55)41-6-5-40(64)21-52(41)85-7-2-10-89-62(17-36)80-59/h5-6,13-30,32-33H,2-4,7-12,31,34H2,1H3,(H2,70,82)(H2,71,83)(H2,72,84)(H,73,76,80)(H,74,77,79)(H,75,78,81).

What are the key properties of 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene?

4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene has a molecular weight of 1335.40 g/mol, XLogP of 9.56, 7 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[amino-[[4-[[amino-[(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)methyl]-oxo-λ6-sulfanylidene]methyl]-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]methylidene]-oxo-λ6-sulfanyl]methyl]-15-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-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-nonaene is sourced from PubChem (CID 123882897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).