2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C52H88N6O23 — CID 167353222

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167353222) has the molecular formula C52H88N6O23 and a molecular weight of 1165.29 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167353222
• Molecular Formula: C52H88N6O23
• Molecular Weight: 1165.29 g/mol
• Exact Mass: 1164.59
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(OC(=O)OCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C52H88N6O23/c1-44(59)6-17-69-20-22-72-24-26-74-28-30-76-32-34-78-36-37-79-35-33-77-31-29-75-27-25-73-23-21-70-19-8-54-51(67)45-2-4-46(5-3-45)81-52(68)80-39-38-71-18-7-53-47(60)40-55-9-11-56(41-48(61)62)13-15-58(43-50(65)66)16-14-57(12-10-55)42-49(63)64/h2-5H,6-43H2,1H3,(H,53,60)(H,54,67)(H,61,62)(H,63,64)(H,65,66)
• InChIKey: MRQLOPOKPVVMHD-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 337.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 49
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.29
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167353222) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(OC(=O)OCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MRQLOPOKPVVMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88N6O23/c1-44(59)6-17-69-20-22-72-24-26-74-28-30-76-32-34-78-36-37-79-35-33-77-31-29-75-27-25-73-23-21-70-19-8-54-51(67)45-2-4-46(5-3-45)81-52(68)80-39-38-71-18-7-53-47(60)40-55-9-11-56(41-48(61)62)13-15-58(43-50(65)66)16-14-57(12-10-55)42-49(63)64/h2-5H,6-43H2,1H3,(H,53,60)(H,54,67)(H,61,62)(H,63,64)(H,65,66).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1165.29 g/mol, XLogP of -1.31, 49 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167353222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).