2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid

C25H43N6O14P — CID 23629841

About 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid

2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid (PubChem CID 23629841) has the molecular formula C25H43N6O14P and a molecular weight of 682.62 g/mol. Its IUPAC name is 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid
• PubChem CID: 23629841
• Molecular Formula: C25H43N6O14P
• Molecular Weight: 682.62 g/mol
• Exact Mass: 682.26
• IUPAC Name: 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid
• SMILES: O=C(O)CCC(CP(=O)(O)CCC(=O)NNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C25H43N6O14P/c32-19(3-12-46(44,45)17-18(25(42)43)1-2-21(34)35)26-27-20(33)13-28-4-6-29(14-22(36)37)8-10-31(16-24(40)41)11-9-30(7-5-28)15-23(38)39/h18H,1-17H2,(H,26,32)(H,27,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)
• InChIKey: NREUPPLTAMVLGB-UHFFFAOYSA-N
• XLogP: -3.16
• TPSA: 294.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.62
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid?

The IUPAC name of 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid (CID 23629841) is 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid.

What is the SMILES notation for 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid?

The canonical SMILES for 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)CCC(=O)NNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O.

What is the InChIKey of 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid?

The InChIKey is NREUPPLTAMVLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N6O14P/c32-19(3-12-46(44,45)17-18(25(42)43)1-2-21(34)35)26-27-20(33)13-28-4-6-29(14-22(36)37)8-10-31(16-24(40)41)11-9-30(7-5-28)15-23(38)39/h18H,1-17H2,(H,26,32)(H,27,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45).

What are the key properties of 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid?

2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid has a molecular weight of 682.62 g/mol, XLogP of -3.16, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 23629841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).