14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

C43H51ClN8O5S2 — CID 154934101

About 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione

14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (PubChem CID 154934101) has the molecular formula C43H51ClN8O5S2 and a molecular weight of 859.52 g/mol. Its IUPAC name is 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione.

Molecular Properties

• Compound Name: 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• PubChem CID: 154934101
• Molecular Formula: C43H51ClN8O5S2
• Molecular Weight: 859.52 g/mol
• Exact Mass: 858.31
• IUPAC Name: 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione
• SMILES: CN1C(=O)C(CCCCN)NC(=O)C(CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(S(C)(=O)=O)cc3)c2CNC(=O)C1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C43H51ClN8O5S2/c1-52-38(23-29-25-48-35-11-4-3-10-32(29)35)41(54)50-26-33-31(27-14-16-30(17-15-27)59(2,56)57)18-19-34(44)39(33)58-42-28(9-8-22-47-42)24-49-36(13-7-21-46)40(53)51-37(43(52)55)12-5-6-20-45/h3-4,8-11,14-19,22,25,36-38,48-49H,5-7,12-13,20-21,23-24,26,45-46H2,1-2H3,(H,50,54)(H,51,53)
• InChIKey: AADCCYBROYZQRF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 205.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.52
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	6
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 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The IUPAC name of 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione (CID 154934101) is 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[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 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The canonical SMILES for 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is CN1C(=O)C(CCCCN)NC(=O)C(CCCN)NCc2cccnc2Sc2c(Cl)ccc(-c3ccc(S(C)(=O)=O)cc3)c2CNC(=O)C1Cc1c[nH]c2ccccc12.

What is the InChIKey of 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

The InChIKey is AADCCYBROYZQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN8O5S2/c1-52-38(23-29-25-48-35-11-4-3-10-32(29)35)41(54)50-26-33-31(27-14-16-30(17-15-27)59(2,56)57)18-19-34(44)39(33)58-42-28(9-8-22-47-42)24-49-36(13-7-21-46)40(53)51-37(43(52)55)12-5-6-20-45/h3-4,8-11,14-19,22,25,36-38,48-49H,5-7,12-13,20-21,23-24,26,45-46H2,1-2H3,(H,50,54)(H,51,53).

What are the key properties of 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione?

14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione has a molecular weight of 859.52 g/mol, XLogP of 4.95, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-22-(4-methylsulfonylphenyl)-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-12,15,18-trione is sourced from PubChem (CID 154934101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).