[3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid

C26H45BN2O8 — CID 174147020

About [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid

[3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid (PubChem CID 174147020) has the molecular formula C26H45BN2O8 and a molecular weight of 524.46 g/mol. Its IUPAC name is [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid.

Molecular Properties

• Compound Name: [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid
• PubChem CID: 174147020
• Molecular Formula: C26H45BN2O8
• Molecular Weight: 524.46 g/mol
• Exact Mass: 524.33
• IUPAC Name: [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid
• SMILES: CC(C)CC(NC(=O)CCCNC(=O)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)B(O)O
• InChI: InChI=1S/C26H45BN2O8/c1-15(2)13-21(27(32)33)29-22(30)7-6-12-28-23(31)14-20-17(4)19-9-8-16(3)18-10-11-25(5)35-24(34-20)26(18,19)37-36-25/h15-21,24,32-33H,6-14H2,1-5H3,(H,28,31)(H,29,30)/t16-,17-,18+,19+,20-,21?,24-,25-,26-/m1/s1
• InChIKey: ANHGYOSWFWIVLG-VPNBVQRDSA-N
• XLogP: 2.07
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid?

The IUPAC name of [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid (CID 174147020) is [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid.

What is the SMILES notation for [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid?

The canonical SMILES for [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid is CC(C)CC(NC(=O)CCCNC(=O)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)B(O)O.

What is the InChIKey of [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid?

The InChIKey is ANHGYOSWFWIVLG-VPNBVQRDSA-N. The full InChI is InChI=1S/C26H45BN2O8/c1-15(2)13-21(27(32)33)29-22(30)7-6-12-28-23(31)14-20-17(4)19-9-8-16(3)18-10-11-25(5)35-24(34-20)26(18,19)37-36-25/h15-21,24,32-33H,6-14H2,1-5H3,(H,28,31)(H,29,30)/t16-,17-,18+,19+,20-,21?,24-,25-,26-/m1/s1.

What are the key properties of [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid?

[3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid has a molecular weight of 524.46 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-1-[4-[[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]butanoylamino]butyl]boronic acid is sourced from PubChem (CID 174147020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).