(11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

C39H48Cl2N6O3S — CID 159304336

About (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

(11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (PubChem CID 159304336) has the molecular formula C39H48Cl2N6O3S and a molecular weight of 751.83 g/mol. Its IUPAC name is (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione.

Molecular Properties

• Compound Name: (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
• PubChem CID: 159304336
• Molecular Formula: C39H48Cl2N6O3S
• Molecular Weight: 751.83 g/mol
• Exact Mass: 750.29
• IUPAC Name: (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
• SMILES: CNCCCC[C@@H]1CC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CCC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O
• InChI: InChI=1S/C39H48Cl2N6O3S/c1-43-17-6-5-9-26-21-36(49)33(13-7-16-42)46-23-27-10-8-18-44-38(27)51-37-25(19-29(40)22-31(37)41)14-15-35(48)34(47(2)39(26)50)20-28-24-45-32-12-4-3-11-30(28)32/h3-4,8,10-12,18-19,22,24,26,33-34,43,45-46H,5-7,9,13-17,20-21,23,42H2,1-2H3/t26-,33+,34+/m1/s1
• InChIKey: LBSNSAZHHDGMQD-VECIQGBVSA-N
• XLogP: 6.77
• TPSA: 133.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.83
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The IUPAC name of (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (CID 159304336) is (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[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,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The canonical SMILES for (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is CNCCCC[C@@H]1CC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(Cl)cc(Cl)cc2CCC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C1=O.

What is the InChIKey of (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The InChIKey is LBSNSAZHHDGMQD-VECIQGBVSA-N. The full InChI is InChI=1S/C39H48Cl2N6O3S/c1-43-17-6-5-9-26-21-36(49)33(13-7-16-42)46-23-27-10-8-18-44-38(27)51-37-25(19-29(40)22-31(37)41)14-15-35(48)34(47(2)39(26)50)20-28-24-45-32-12-4-3-11-30(28)32/h3-4,8,10-12,18-19,22,24,26,33-34,43,45-46H,5-7,9,13-17,20-21,23,42H2,1-2H3/t26-,33+,34+/m1/s1.

What are the key properties of (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

(11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione has a molecular weight of 751.83 g/mol, XLogP of 6.77, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14R,17S)-11-(3-aminopropyl)-23,25-dichloro-17-(1H-indol-3-ylmethyl)-16-methyl-14-[4-(methylamino)butyl]-2-thia-4,10,16-triazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is sourced from PubChem (CID 159304336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).