gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate

C39H47GaN2O13 — CID 175904729

About gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate

gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate (PubChem CID 175904729) has the molecular formula C39H47GaN2O13 and a molecular weight of 821.53 g/mol. Its IUPAC name is gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate.

Molecular Properties

• Compound Name: gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate
• PubChem CID: 175904729
• Molecular Formula: C39H47GaN2O13
• Molecular Weight: 821.53 g/mol
• Exact Mass: 820.23
• IUPAC Name: gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate
• 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.[Ga+3]
• InChI: InChI=1S/C39H50N2O13.Ga/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);/q;+3/p-3
• InChIKey: RUCQZOOVIYJUKN-UHFFFAOYSA-K
• XLogP: -0.41
• TPSA: 223.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.53
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate?

The IUPAC name of gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate (CID 175904729) is gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate.

What is the SMILES notation for gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate?

The canonical SMILES for gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate 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.[Ga+3].

What is the InChIKey of gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate?

The InChIKey is RUCQZOOVIYJUKN-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H50N2O13.Ga/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);/q;+3/p-3.

What are the key properties of gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate?

gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate has a molecular weight of 821.53 g/mol, XLogP of -0.41, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for gallium 2-[bis(carboxylatomethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoate is sourced from PubChem (CID 175904729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).