4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid

C22H38N6O10 — CID 102048464

About 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid

4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid (PubChem CID 102048464) has the molecular formula C22H38N6O10 and a molecular weight of 546.58 g/mol. Its IUPAC name is 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid
• PubChem CID: 102048464
• Molecular Formula: C22H38N6O10
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.26
• IUPAC Name: 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid
• SMILES: O=C(O)CCC(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C22H38N6O10/c29-17(1-2-19(31)32)23-3-4-24-18(30)13-25-5-7-26(14-20(33)34)9-11-28(16-22(37)38)12-10-27(8-6-25)15-21(35)36/h1-16H2,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
• InChIKey: PAUKHVCHLHGUBL-UHFFFAOYSA-N
• XLogP: -3.44
• TPSA: 220.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	6
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 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid?

The IUPAC name of 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid (CID 102048464) is 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid.

What is the SMILES notation for 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid?

The canonical SMILES for 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid is O=C(O)CCC(=O)NCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid?

The InChIKey is PAUKHVCHLHGUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O10/c29-17(1-2-19(31)32)23-3-4-24-18(30)13-25-5-7-26(14-20(33)34)9-11-28(16-22(37)38)12-10-27(8-6-25)15-21(35)36/h1-16H2,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid?

4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid has a molecular weight of 546.58 g/mol, XLogP of -3.44, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]butanoic acid is sourced from PubChem (CID 102048464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).