2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H43N5O9 — CID 174262731

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 174262731) has the molecular formula C24H43N5O9 and a molecular weight of 545.63 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)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-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 174262731
• Molecular Formula: C24H43N5O9
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.31
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(=O)CC(C)OCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C24H43N5O9/c1-3-20(30)14-19(2)38-13-4-25-21(31)15-26-5-7-27(16-22(32)33)9-11-29(18-24(36)37)12-10-28(8-6-26)17-23(34)35/h19H,3-18H2,1-2H3,(H,25,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: SIPSKCUHKPCCDR-UHFFFAOYSA-N
• XLogP: -1.65
• TPSA: 180.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)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-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 174262731) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)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-(4-oxohexan-2-yloxy)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-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(=O)CC(C)OCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is SIPSKCUHKPCCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O9/c1-3-20(30)14-19(2)38-13-4-25-21(31)15-26-5-7-27(16-22(32)33)9-11-29(18-24(36)37)12-10-28(8-6-26)17-23(34)35/h19H,3-18H2,1-2H3,(H,25,31)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 545.63 g/mol, XLogP of -1.65, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-(4-oxohexan-2-yloxy)ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 174262731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).