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

C53H99N5O13 — CID 11965195

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(hexadecanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 11965195) has the molecular formula C53H99N5O13 and a molecular weight of 1014.40 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(hexadecanoyloxy)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(hexadecanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 11965195
• Molecular Formula: C53H99N5O13
• Molecular Weight: 1014.40 g/mol
• Exact Mass: 1013.72
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(hexadecanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H99N5O13/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-52(68)70-45-46(71-53(69)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-54(3)33-34-55(4)47(59)40-57(42-49(62)63)37-35-56(41-48(60)61)36-38-58(43-50(64)65)44-51(66)67/h46H,5-45H2,1-4H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67)
• InChIKey: VCFYBHWTDZINOD-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 235.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 52
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.40
LogP ≤ 5	8.04
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(hexadecanoyloxy)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(hexadecanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 11965195) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(hexadecanoyloxy)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(hexadecanoyloxy)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(hexadecanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC.

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

The InChIKey is VCFYBHWTDZINOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H99N5O13/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-52(68)70-45-46(71-53(69)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-54(3)33-34-55(4)47(59)40-57(42-49(62)63)37-35-56(41-48(60)61)36-38-58(43-50(64)65)44-51(66)67/h46H,5-45H2,1-4H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67).

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2,3-di(hexadecanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 1014.40 g/mol, XLogP of 8.04, 52 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(hexadecanoyloxy)propyl-methylamino]ethyl-methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11965195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).