2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride

C39H52F2N2O13 — CID 155385212

About 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride

2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride (PubChem CID 155385212) has the molecular formula C39H52F2N2O13 and a molecular weight of 794.84 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride.

Molecular Properties

• Compound Name: 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride
• PubChem CID: 155385212
• Molecular Formula: C39H52F2N2O13
• Molecular Weight: 794.84 g/mol
• Exact Mass: 794.34
• IUPAC Name: 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride
• SMILES: C=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.F.F
• InChI: InChI=1S/C39H50N2O13.2FH/c1-26(2)37(49)53-22-20-51-30-13-9-28(10-14-30)39(5,29-11-15-31(16-12-29)52-21-23-54-38(50)27(3)4)18-17-33(42)40-19-7-6-8-32(36(47)48)41(24-34(43)44)25-35(45)46;;/h9-16,32H,1,3,6-8,17-25H2,2,4-5H3,(H,40,42)(H,43,44)(H,45,46)(H,47,48);2*1H
• InChIKey: COHNEZDDNPQIAC-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 215.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.84
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride?

The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride (CID 155385212) is 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride.

What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride?

The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride is C=C(C)C(=O)OCCOc1ccc(C(C)(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1.F.F.

What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride?

The InChIKey is COHNEZDDNPQIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O13.2FH/c1-26(2)37(49)53-22-20-51-30-13-9-28(10-14-30)39(5,29-11-15-31(16-12-29)52-21-23-54-38(50)27(3)4)18-17-33(42)40-19-7-6-8-32(36(47)48)41(24-34(43)44)25-35(45)46;;/h9-16,32H,1,3,6-8,17-25H2,2,4-5H3,(H,40,42)(H,43,44)(H,45,46)(H,47,48);2*1H.

What are the key properties of 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride?

2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride has a molecular weight of 794.84 g/mol, XLogP of 4.28, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride is sourced from PubChem (CID 155385212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).