2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C24H41N6O8-3 — CID 58792652

About 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 58792652) has the molecular formula C24H41N6O8-3 and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 58792652
• Molecular Formula: C24H41N6O8-3
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.30
• IUPAC Name: 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CCCCCNC(=O)CNC(=O)C(C)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
• InChI: InChI=1S/C24H44N6O8/c1-3-4-5-6-25-20(31)15-26-24(38)19(2)30-13-11-28(17-22(34)35)9-7-27(16-21(32)33)8-10-29(12-14-30)18-23(36)37/h19H,3-18H2,1-2H3,(H,25,31)(H,26,38)(H,32,33)(H,34,35)(H,36,37)/p-3
• InChIKey: NLDMXIPBWYSABP-UHFFFAOYSA-K
• XLogP: -5.73
• TPSA: 191.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	-5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 58792652) is 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCCCCNC(=O)CNC(=O)C(C)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.

What is the InChIKey of 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is NLDMXIPBWYSABP-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H44N6O8/c1-3-4-5-6-25-20(31)15-26-24(38)19(2)30-13-11-28(17-22(34)35)9-7-27(16-21(32)33)8-10-29(12-14-30)18-23(36)37/h19H,3-18H2,1-2H3,(H,25,31)(H,26,38)(H,32,33)(H,34,35)(H,36,37)/p-3.

What are the key properties of 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 541.63 g/mol, XLogP of -5.73, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxylatomethyl)-7-[1-oxo-1-[[2-oxo-2-(pentylamino)ethyl]amino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 58792652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).