2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C62H119N7O14 — CID 71308393

About 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 71308393) has the molecular formula C62H119N7O14 and a molecular weight of 1186.67 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 71308393
• Molecular Formula: C62H119N7O14
• Molecular Weight: 1186.67 g/mol
• Exact Mass: 1185.88
• IUPAC Name: 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C62H119N7O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-56(70)63-35-43-80-47-49-82-45-37-65-58(72)51-68(54-61(76)77)41-39-67(53-60(74)75)40-42-69(55-62(78)79)52-59(73)66-38-46-83-50-48-81-44-36-64-57(71)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3,(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,74,75)(H,76,77)(H,78,79)
• InChIKey: BVHALJQQLWRZPY-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 274.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 66
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1186.67
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 71308393) is 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is BVHALJQQLWRZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H119N7O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-56(70)63-35-43-80-47-49-82-45-37-65-58(72)51-68(54-61(76)77)41-39-67(53-60(74)75)40-42-69(55-62(78)79)52-59(73)66-38-46-83-50-48-81-44-36-64-57(71)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3,(H,63,70)(H,64,71)(H,65,72)(H,66,73)(H,74,75)(H,76,77)(H,78,79).

What are the key properties of 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 1186.67 g/mol, XLogP of 8.20, 66 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 71308393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).