14-(4-aminobutyl)-11-(3-aminopropyl)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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

C41H49ClN10O3S — CID 154933962

About 14-(4-aminobutyl)-11-(3-aminopropyl)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 154933962) has the molecular formula C41H49ClN10O3S and a molecular weight of 797.43 g/mol. Its IUPAC name is 14-(4-aminobutyl)-11-(3-aminopropyl)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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: 154933962
• Molecular Formula: C41H49ClN10O3S
• Molecular Weight: 797.43 g/mol
• Exact Mass: 796.34
• IUPAC Name: 14-(4-aminobutyl)-11-(3-aminopropyl)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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(N)nc3)c2CNC(=O)C1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C41H49ClN10O3S/c1-52-35(20-27-23-47-32-10-3-2-9-29(27)32)39(54)50-24-30-28(25-13-16-36(45)49-21-25)14-15-31(42)37(30)56-40-26(8-7-19-46-40)22-48-33(12-6-18-44)38(53)51-34(41(52)55)11-4-5-17-43/h2-3,7-10,13-16,19,21,23,33-35,47-48H,4-6,11-12,17-18,20,22,24,43-44H2,1H3,(H2,45,49)(H,50,54)(H,51,53)
• InChIKey: BDHOZQIIBFIAMB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 210.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.43
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	7
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)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 154933962) is 14-(4-aminobutyl)-11-(3-aminopropyl)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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(N)nc3)c2CNC(=O)C1Cc1c[nH]c2ccccc12.

What is the InChIKey of 14-(4-aminobutyl)-11-(3-aminopropyl)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 BDHOZQIIBFIAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClN10O3S/c1-52-35(20-27-23-47-32-10-3-2-9-29(27)32)39(54)50-24-30-28(25-13-16-36(45)49-21-25)14-15-31(42)37(30)56-40-26(8-7-19-46-40)22-48-33(12-6-18-44)38(53)51-34(41(52)55)11-4-5-17-43/h2-3,7-10,13-16,19,21,23,33-35,47-48H,4-6,11-12,17-18,20,22,24,43-44H2,1H3,(H2,45,49)(H,50,54)(H,51,53).

What are the key properties of 14-(4-aminobutyl)-11-(3-aminopropyl)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 797.43 g/mol, XLogP of 4.52, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-aminobutyl)-11-(3-aminopropyl)-22-(6-amino-3-pyridinyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-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 154933962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).