5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C23H39N9O10 — CID 155414899

About 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 155414899) has the molecular formula C23H39N9O10 and a molecular weight of 601.62 g/mol. Its IUPAC name is 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 155414899
• Molecular Formula: C23H39N9O10
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.28
• IUPAC Name: 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: [N-]=[N+]=NCC(=O)NCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C23H39N9O10/c24-28-27-13-19(34)26-4-3-25-18(33)2-1-17(23(41)42)32-11-9-30(15-21(37)38)7-5-29(14-20(35)36)6-8-31(10-12-32)16-22(39)40/h17H,1-16H2,(H,25,33)(H,26,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
• InChIKey: BLUWXHWIIXIQRC-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 269.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 155414899) is 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is [N-]=[N+]=NCC(=O)NCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is BLUWXHWIIXIQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N9O10/c24-28-27-13-19(34)26-4-3-25-18(33)2-1-17(23(41)42)32-11-9-30(15-21(37)38)7-5-29(14-20(35)36)6-8-31(10-12-32)16-22(39)40/h17H,1-16H2,(H,25,33)(H,26,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42).

What are the key properties of 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 601.62 g/mol, XLogP of -2.76, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2-azidoacetyl)amino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 155414899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).