2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C21H38N4O10 — CID 89222412

About 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 89222412) has the molecular formula C21H38N4O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 89222412
• Molecular Formula: C21H38N4O10
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.26
• IUPAC Name: 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)COCCOCC(=O)O)CC1
• InChI: InChI=1S/C21H38N4O10/c26-10-9-22-1-3-23(13-18(27)16-34-11-12-35-17-21(32)33)5-6-25(15-20(30)31)8-7-24(4-2-22)14-19(28)29/h10,18,27H,1-9,11-17H2,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: LZEHYYLEUPRVSO-UHFFFAOYSA-N
• XLogP: -2.95
• TPSA: 180.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 89222412) is 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)COCCOCC(=O)O)CC1.

What is the InChIKey of 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is LZEHYYLEUPRVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O10/c26-10-9-22-1-3-23(13-18(27)16-34-11-12-35-17-21(32)33)5-6-25(15-20(30)31)8-7-24(4-2-22)14-19(28)29/h10,18,27H,1-9,11-17H2,(H,28,29)(H,30,31)(H,32,33).

What are the key properties of 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 506.55 g/mol, XLogP of -2.95, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 89222412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).