S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate

C29H43N5O4S3 — CID 74820955

About S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate

S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate (PubChem CID 74820955) has the molecular formula C29H43N5O4S3 and a molecular weight of 621.90 g/mol. Its IUPAC name is S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate.

Molecular Properties

• Compound Name: S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
• PubChem CID: 74820955
• Molecular Formula: C29H43N5O4S3
• Molecular Weight: 621.90 g/mol
• Exact Mass: 621.25
• IUPAC Name: S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
• SMILES: CCCCCCCC(=O)SCCC=CC1CC(=O)NCc2nc(cs2)C2=NC(C)(CS2)C(=O)NC(C(C)C)C(=O)N1
• InChI: InChI=1S/C29H43N5O4S3/c1-5-6-7-8-9-13-24(36)39-14-11-10-12-20-15-22(35)30-16-23-32-21(17-40-23)27-34-29(4,18-41-27)28(38)33-25(19(2)3)26(37)31-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,35)(H,31,37)(H,33,38)
• InChIKey: FZBLZWMNFPJGGN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 129.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.90
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate?

The IUPAC name of S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate (CID 74820955) is S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate.

What is the SMILES notation for S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate?

The canonical SMILES for S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate is CCCCCCCC(=O)SCCC=CC1CC(=O)NCc2nc(cs2)C2=NC(C)(CS2)C(=O)NC(C(C)C)C(=O)N1.

What is the InChIKey of S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate?

The InChIKey is FZBLZWMNFPJGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O4S3/c1-5-6-7-8-9-13-24(36)39-14-11-10-12-20-15-22(35)30-16-23-32-21(17-40-23)27-34-29(4,18-41-27)28(38)33-25(19(2)3)26(37)31-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,35)(H,31,37)(H,33,38).

What are the key properties of S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate?

S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate has a molecular weight of 621.90 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate is sourced from PubChem (CID 74820955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).