6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide

C41H79BN8O9S — CID 123322405

About 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide

6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide (PubChem CID 123322405) has the molecular formula C41H79BN8O9S and a molecular weight of 871.01 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide
• PubChem CID: 123322405
• Molecular Formula: C41H79BN8O9S
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.58
• IUPAC Name: 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide
• SMILES: CCCCCCCCCCNCCS(=O)(=O)NC(CCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)B1OC2CC3CC(C3(C)C)C2(C)O1)C(C)O
• InChI: InChI=1S/C41H79BN8O9S/c1-8-9-10-11-12-13-14-17-22-45-23-24-60(56,57)50-32(19-21-44)38(54)49-35(28(3)51)39(55)46-27(2)36(52)48-31(18-15-16-20-43)37(53)47-29(4)42-58-34-26-30-25-33(40(30,5)6)41(34,7)59-42/h27-35,45,50-51H,8-26,43-44H2,1-7H3,(H,46,55)(H,47,53)(H,48,52)(H,49,54)
• InChIKey: HCKLOHJKUZUIHE-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 265.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide?

The IUPAC name of 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide (CID 123322405) is 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide.

What is the SMILES notation for 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide?

The canonical SMILES for 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide is CCCCCCCCCCNCCS(=O)(=O)NC(CCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)B1OC2CC3CC(C3(C)C)C2(C)O1)C(C)O.

What is the InChIKey of 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide?

The InChIKey is HCKLOHJKUZUIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79BN8O9S/c1-8-9-10-11-12-13-14-17-22-45-23-24-60(56,57)50-32(19-21-44)38(54)49-35(28(3)51)39(55)46-27(2)36(52)48-31(18-15-16-20-43)37(53)47-29(4)42-58-34-26-30-25-33(40(30,5)6)41(34,7)59-42/h27-35,45,50-51H,8-26,43-44H2,1-7H3,(H,46,55)(H,47,53)(H,48,52)(H,49,54).

What are the key properties of 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide?

6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide has a molecular weight of 871.01 g/mol, XLogP of 1.11, 30 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide is sourced from PubChem (CID 123322405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).