(11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

C39H48BrF3N8O3S — CID 163429370

About (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

(11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (PubChem CID 163429370) has the molecular formula C39H48BrF3N8O3S and a molecular weight of 845.83 g/mol. Its IUPAC name is (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione.

Molecular Properties

• Compound Name: (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
• PubChem CID: 163429370
• Molecular Formula: C39H48BrF3N8O3S
• Molecular Weight: 845.83 g/mol
• Exact Mass: 844.27
• IUPAC Name: (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
• SMILES: CNCCCC[C@@H]1NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(cc(Br)cc2C(F)(F)F)CNC(=O)[C@H](Cc2cn(C)c3ccccc23)N(C)C1=O
• InChI: InChI=1S/C39H48BrF3N8O3S/c1-45-16-7-6-12-31-38(54)51(3)33(19-26-23-50(2)32-14-5-4-11-28(26)32)36(53)48-22-25-18-27(40)20-29(39(41,42)43)34(25)55-37-24(10-9-17-46-37)21-47-30(13-8-15-44)35(52)49-31/h4-5,9-11,14,17-18,20,23,30-31,33,45,47H,6-8,12-13,15-16,19,21-22,44H2,1-3H3,(H,48,53)(H,49,52)/t30-,31-,33-/m0/s1
• InChIKey: APDPULZOJAAPFK-PHDGFQFKSA-N
• XLogP: 5.28
• TPSA: 146.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.83
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The IUPAC name of (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (CID 163429370) is (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione.

What is the SMILES notation for (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The canonical SMILES for (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is CNCCCC[C@@H]1NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(cc(Br)cc2C(F)(F)F)CNC(=O)[C@H](Cc2cn(C)c3ccccc23)N(C)C1=O.

What is the InChIKey of (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The InChIKey is APDPULZOJAAPFK-PHDGFQFKSA-N. The full InChI is InChI=1S/C39H48BrF3N8O3S/c1-45-16-7-6-12-31-38(54)51(3)33(19-26-23-50(2)32-14-5-4-11-28(26)32)36(53)48-22-25-18-27(40)20-29(39(41,42)43)34(25)55-37-24(10-9-17-46-37)21-47-30(13-8-15-44)35(52)49-31/h4-5,9-11,14,17-18,20,23,30-31,33,45,47H,6-8,12-13,15-16,19,21-22,44H2,1-3H3,(H,48,53)(H,49,52)/t30-,31-,33-/m0/s1.

What are the key properties of (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

(11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione has a molecular weight of 845.83 g/mol, XLogP of 5.28, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14S,17S)-11-(3-aminopropyl)-23-bromo-16-methyl-14-[4-(methylamino)butyl]-17-[(1-methylindol-3-yl)methyl]-25-(trifluoromethyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is sourced from PubChem (CID 163429370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).