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

C39H50N2O13 — CID 77409520

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

2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid (PubChem CID 77409520) has the molecular formula C39H50N2O13 and a molecular weight of 754.83 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.

Molecular Properties

• Compound Name: 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid
• PubChem CID: 77409520
• Molecular Formula: C39H50N2O13
• Molecular Weight: 754.83 g/mol
• Exact Mass: 754.33
• IUPAC Name: 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid
• 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
• InChI: InChI=1S/C39H50N2O13/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)
• InChIKey: NLYYMYKRORFMKX-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 215.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.83
LogP ≤ 5	3.98
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?

The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid (CID 77409520) is 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid.

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?

The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid 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.

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

The InChIKey is NLYYMYKRORFMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O13/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).

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?

2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid has a molecular weight of 754.83 g/mol, XLogP of 3.98, 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 is sourced from PubChem (CID 77409520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).