9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone

C44H55N7O6S — CID 131887046

About 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone

9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone (PubChem CID 131887046) has the molecular formula C44H55N7O6S and a molecular weight of 810.03 g/mol. Its IUPAC name is 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone
• PubChem CID: 131887046
• Molecular Formula: C44H55N7O6S
• Molecular Weight: 810.03 g/mol
• Exact Mass: 809.39
• IUPAC Name: 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone
• SMILES: CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)SCC2CCCN2C(=O)C(Cc2ccccc2)NC1=O
• InChI: InChI=1S/C44H55N7O6S/c1-28(52)39-43(56)49-37(23-29-13-4-2-5-14-29)44(57)51-22-12-17-32(51)27-58-38(24-30-15-6-3-7-16-30)42(55)48-36(25-31-26-46-34-19-9-8-18-33(31)34)41(54)47-35(40(53)50-39)20-10-11-21-45/h2-9,13-16,18-19,26,28,32,35-39,46,52H,10-12,17,20-25,27,45H2,1H3,(H,47,54)(H,48,55)(H,49,56)(H,50,53)
• InChIKey: QBPAGJYIVPCGBZ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 198.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.03
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	7
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 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone?

The IUPAC name of 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone (CID 131887046) is 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone.

What is the SMILES notation for 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone?

The canonical SMILES for 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone is CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)SCC2CCCN2C(=O)C(Cc2ccccc2)NC1=O.

What is the InChIKey of 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone?

The InChIKey is QBPAGJYIVPCGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N7O6S/c1-28(52)39-43(56)49-37(23-29-13-4-2-5-14-29)44(57)51-22-12-17-32(51)27-58-38(24-30-15-6-3-7-16-30)42(55)48-36(25-31-26-46-34-19-9-8-18-33(31)34)41(54)47-35(40(53)50-39)20-10-11-21-45/h2-9,13-16,18-19,26,28,32,35-39,46,52H,10-12,17,20-25,27,45H2,1H3,(H,47,54)(H,48,55)(H,49,56)(H,50,53).

What are the key properties of 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone?

9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone has a molecular weight of 810.03 g/mol, XLogP of 2.75, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-aminobutyl)-3,15-dibenzyl-6-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-16-thia-1,4,7,10,13-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14-pentone is sourced from PubChem (CID 131887046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).