(3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C32H46N4O6 — CID 157192230

About (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 157192230) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 157192230
• Molecular Formula: C32H46N4O6
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCO)CC(=O)[C@H]2CCCCN2C1=O
• InChI: InChI=1S/C32H46N4O6/c1-4-21(2)29-32(41)35-16-10-9-15-27(35)28(38)19-22(12-6-5-11-17-37)30(39)33-25(31(40)34-29)18-23-20-36(42-3)26-14-8-7-13-24(23)26/h7-8,13-14,20-22,25,27,29,37H,4-6,9-12,15-19H2,1-3H3,(H,33,39)(H,34,40)/t21?,22-,25+,27-,29+/m1/s1
• InChIKey: NHQDJZOWXKYSPW-DCKSLGKFSA-N
• XLogP: 2.78
• TPSA: 129.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 157192230) is (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCO)CC(=O)[C@H]2CCCCN2C1=O.

What is the InChIKey of (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is NHQDJZOWXKYSPW-DCKSLGKFSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-4-21(2)29-32(41)35-16-10-9-15-27(35)28(38)19-22(12-6-5-11-17-37)30(39)33-25(31(40)34-29)18-23-20-36(42-3)26-14-8-7-13-24(23)26/h7-8,13-14,20-22,25,27,29,37H,4-6,9-12,15-19H2,1-3H3,(H,33,39)(H,34,40)/t21?,22-,25+,27-,29+/m1/s1.

What are the key properties of (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

(3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 582.74 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 157192230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).