6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid

C35H69N8O15P — CID 155134875

About 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid

6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid (PubChem CID 155134875) has the molecular formula C35H69N8O15P and a molecular weight of 872.95 g/mol. Its IUPAC name is 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid
• PubChem CID: 155134875
• Molecular Formula: C35H69N8O15P
• Molecular Weight: 872.95 g/mol
• Exact Mass: 872.46
• IUPAC Name: 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid
• SMILES: CP(=O)(O)OCCCCCCNC(=O)CCCC(=O)NC(CCC(=O)CC(CCC(=O)NCCOCCON)C(=O)NCCOCCON)C(=O)NCCOCCON
• InChI: InChI=1S/C35H69N8O15P/c1-59(50,51)58-17-5-3-2-4-13-39-31(45)7-6-8-33(47)43-30(35(49)42-16-20-54-23-26-57-38)11-10-29(44)27-28(34(48)41-15-19-53-22-25-56-37)9-12-32(46)40-14-18-52-21-24-55-36/h28,30H,2-27,36-38H2,1H3,(H,39,45)(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H,50,51)
• InChIKey: KYYLPESPAXLHPW-UHFFFAOYSA-N
• XLogP: -1.64
• TPSA: 342.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.95
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid?

The IUPAC name of 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid (CID 155134875) is 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid.

What is the SMILES notation for 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid?

The canonical SMILES for 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid is CP(=O)(O)OCCCCCCNC(=O)CCCC(=O)NC(CCC(=O)CC(CCC(=O)NCCOCCON)C(=O)NCCOCCON)C(=O)NCCOCCON.

What is the InChIKey of 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid?

The InChIKey is KYYLPESPAXLHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N8O15P/c1-59(50,51)58-17-5-3-2-4-13-39-31(45)7-6-8-33(47)43-30(35(49)42-16-20-54-23-26-57-38)11-10-29(44)27-28(34(48)41-15-19-53-22-25-56-37)9-12-32(46)40-14-18-52-21-24-55-36/h28,30H,2-27,36-38H2,1H3,(H,39,45)(H,40,46)(H,41,48)(H,42,49)(H,43,47)(H,50,51).

What are the key properties of 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid?

6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid has a molecular weight of 872.95 g/mol, XLogP of -1.64, 41 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid is sourced from PubChem (CID 155134875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).