2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C39H71N5O13 — CID 11965119

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 11965119) has the molecular formula C39H71N5O13 and a molecular weight of 818.02 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 11965119
• Molecular Formula: C39H71N5O13
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.50
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CCCCCCCCC(=O)OCC(CN(C)CCN(C)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCC
• InChI: InChI=1S/C39H71N5O13/c1-5-7-9-11-13-15-17-38(54)56-31-32(57-39(55)18-16-14-12-10-8-6-2)25-40(3)19-20-41(4)33(45)26-43(28-35(48)49)23-21-42(27-34(46)47)22-24-44(29-36(50)51)30-37(52)53/h32H,5-31H2,1-4H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)
• InChIKey: CLBFQBVAFHGNRW-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 235.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 11965119) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CCCCCCCCC(=O)OCC(CN(C)CCN(C)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCC.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is CLBFQBVAFHGNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N5O13/c1-5-7-9-11-13-15-17-38(54)56-31-32(57-39(55)18-16-14-12-10-8-6-2)25-40(3)19-20-41(4)33(45)26-43(28-35(48)49)23-21-42(27-34(46)47)22-24-44(29-36(50)51)30-37(52)53/h32H,5-31H2,1-4H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 818.02 g/mol, XLogP of 2.58, 38 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(nonanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11965119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).