2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C27H52N6O10 — CID 175636717

About 2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175636717) has the molecular formula C27H52N6O10 and a molecular weight of 620.75 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175636717
• Molecular Formula: C27H52N6O10
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.37
• IUPAC Name: 2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(=O)CCOCCOCCOCCOCCNNCN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C27H52N6O10/c1-25(35)2-14-40-16-18-42-20-21-43-19-17-41-15-3-28-29-24-33-10-8-31(22-26(36)37)6-4-30(12-13-34)5-7-32(9-11-33)23-27(38)39/h13,28-29H,2-12,14-24H2,1H3,(H,36,37)(H,38,39)
• InChIKey: KEVIFISCZMLFGM-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 182.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175636717) is 2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

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

The canonical SMILES for 2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)CCOCCOCCOCCOCCNNCN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1.

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

The InChIKey is KEVIFISCZMLFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N6O10/c1-25(35)2-14-40-16-18-42-20-21-43-19-17-41-15-3-28-29-24-33-10-8-31(22-26(36)37)6-4-30(12-13-34)5-7-32(9-11-33)23-27(38)39/h13,28-29H,2-12,14-24H2,1H3,(H,36,37)(H,38,39).

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

2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 620.75 g/mol, XLogP of -2.33, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(carboxymethyl)-4-[[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]hydrazinyl]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175636717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).