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

C43H52N8O3S — CID 158440609

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

(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (PubChem CID 158440609) has the molecular formula C43H52N8O3S and a molecular weight of 761.01 g/mol. Its IUPAC name is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.

Molecular Properties

• Compound Name: (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• PubChem CID: 158440609
• Molecular Formula: C43H52N8O3S
• Molecular Weight: 761.01 g/mol
• Exact Mass: 760.39
• IUPAC Name: (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• SMILES: Cc1ccc(-c2cc3c(cn2)Sc2ncccc2CN[C@@H](CCCN)C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc2c[nH]c4ccccc24)C(=O)CC3)cn1
• InChI: InChI=1S/C43H52N8O3S/c1-28-14-15-31(24-47-28)37-21-29-16-17-39(52)38(22-33-26-48-35-12-4-3-11-34(33)35)51(2)43(54)30(9-5-6-18-44)23-40(53)36(13-7-19-45)49-25-32-10-8-20-46-42(32)55-41(29)27-50-37/h3-4,8,10-12,14-15,20-21,24,26-27,30,36,38,48-49H,5-7,9,13,16-19,22-23,25,44-45H2,1-2H3/t30-,36+,38+/m1/s1
• InChIKey: HCTMYHZCTWNXND-TVEBBYTOSA-N
• XLogP: 5.97
• TPSA: 172.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.01
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The IUPAC name of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (CID 158440609) is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.

What is the SMILES notation for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The canonical SMILES for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is Cc1ccc(-c2cc3c(cn2)Sc2ncccc2CN[C@@H](CCCN)C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc2c[nH]c4ccccc24)C(=O)CC3)cn1.

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

The InChIKey is HCTMYHZCTWNXND-TVEBBYTOSA-N. The full InChI is InChI=1S/C43H52N8O3S/c1-28-14-15-31(24-47-28)37-21-29-16-17-39(52)38(22-33-26-48-35-12-4-3-11-34(33)35)51(2)43(54)30(9-5-6-18-44)23-40(53)36(13-7-19-45)49-25-32-10-8-20-46-42(32)55-41(29)27-50-37/h3-4,8,10-12,14-15,20-21,24,26-27,30,36,38,48-49H,5-7,9,13,16-19,22-23,25,44-45H2,1-2H3/t30-,36+,38+/m1/s1.

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

(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione has a molecular weight of 761.01 g/mol, XLogP of 5.97, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-23-(6-methyl-3-pyridinyl)-2-thia-4,10,16,24-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is sourced from PubChem (CID 158440609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).