2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

C46H78N4O14 — CID 101492579

About 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 101492579) has the molecular formula C46H78N4O14 and a molecular weight of 911.14 g/mol. Its IUPAC name is 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 101492579
• Molecular Formula: C46H78N4O14
• Molecular Weight: 911.14 g/mol
• Exact Mass: 910.55
• IUPAC Name: 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2)CC(=O)NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C46H78N4O14/c51-41(47-1-5-57-7-9-59-11-13-61-15-17-63-45-25-35-19-36(26-45)21-37(20-35)27-45)31-49(33-43(53)54)3-4-50(34-44(55)56)32-42(52)48-2-6-58-8-10-60-12-14-62-16-18-64-46-28-38-22-39(29-46)24-40(23-38)30-46/h35-40H,1-34H2,(H,47,51)(H,48,52)(H,53,54)(H,55,56)
• InChIKey: GZKCJDQCYWBGBR-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 213.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.14
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
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-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (CID 101492579) is 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2)CC(=O)NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is GZKCJDQCYWBGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78N4O14/c51-41(47-1-5-57-7-9-59-11-13-61-15-17-63-45-25-35-19-36(26-45)21-37(20-35)27-45)31-49(33-43(53)54)3-4-50(34-44(55)56)32-42(52)48-2-6-58-8-10-60-12-14-62-16-18-64-46-28-38-22-39(29-46)24-40(23-38)30-46/h35-40H,1-34H2,(H,47,51)(H,48,52)(H,53,54)(H,55,56).

What are the key properties of 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 911.14 g/mol, XLogP of 2.06, 37 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 101492579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).