4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one

C43H58N10O6 — CID 158488032

About 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one

4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one (PubChem CID 158488032) has the molecular formula C43H58N10O6 and a molecular weight of 811.00 g/mol. Its IUPAC name is 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one.

Molecular Properties

• Compound Name: 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one
• PubChem CID: 158488032
• Molecular Formula: C43H58N10O6
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.45
• IUPAC Name: 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one
• SMILES: CCC(C)[C@@H]1NC(=O)C(Cc2cn(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)c3ccccc23)NC(=O)CNC(=O)[C@H]2CCCCN2C1=O.CCCCCCC(=O)CC
• InChI: InChI=1S/C34H40N10O5.C9H18O/c1-3-20(2)29-33(49)44-15-7-6-10-27(44)32(48)35-17-28(45)36-25(31(47)37-29)16-23-19-43(26-9-5-4-8-24(23)26)18-21-11-13-22(14-12-21)30(46)38-34-39-41-42-40-34;1-3-5-6-7-8-9(10)4-2/h4-5,8-9,11-14,19-20,25,27,29H,3,6-7,10,15-18H2,1-2H3,(H,35,48)(H,36,45)(H,37,47)(H2,38,39,40,41,42,46);3-8H2,1-2H3/t20?,25?,27-,29+;/m1./s1
• InChIKey: HIIPFXBVMMBBLN-NLYXOBMUSA-N
• XLogP: 4.46
• TPSA: 213.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	811.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
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 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one?

The IUPAC name of 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one (CID 158488032) is 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one.

What is the SMILES notation for 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one?

The canonical SMILES for 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one is CCC(C)[C@@H]1NC(=O)C(Cc2cn(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)c3ccccc23)NC(=O)CNC(=O)[C@H]2CCCCN2C1=O.CCCCCCC(=O)CC.

What is the InChIKey of 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one?

The InChIKey is HIIPFXBVMMBBLN-NLYXOBMUSA-N. The full InChI is InChI=1S/C34H40N10O5.C9H18O/c1-3-20(2)29-33(49)44-15-7-6-10-27(44)32(48)35-17-28(45)36-25(31(47)37-29)16-23-19-43(26-9-5-4-8-24(23)26)18-21-11-13-22(14-12-21)30(46)38-34-39-41-42-40-34;1-3-5-6-7-8-9(10)4-2/h4-5,8-9,11-14,19-20,25,27,29H,3,6-7,10,15-18H2,1-2H3,(H,35,48)(H,36,45)(H,37,47)(H2,38,39,40,41,42,46);3-8H2,1-2H3/t20?,25?,27-,29+;/m1./s1.

What are the key properties of 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one?

4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one has a molecular weight of 811.00 g/mol, XLogP of 4.46, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one is sourced from PubChem (CID 158488032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).