2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C38H59N9O14 — CID 144721884

About 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 144721884) has the molecular formula C38H59N9O14 and a molecular weight of 865.94 g/mol. Its IUPAC name is 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 144721884
• Molecular Formula: C38H59N9O14
• Molecular Weight: 865.94 g/mol
• Exact Mass: 865.42
• IUPAC Name: 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NOCC(=O)NCCOCCOCCOCCNC(=O)c1ccc(C(=O)NCCCCCCc2cn(CCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)nn2)cc1
• InChI: InChI=1S/C38H59N9O14/c39-61-26-32(48)40-16-19-58-21-23-60-24-22-59-20-17-42-35(52)28-11-9-27(10-12-28)34(51)41-15-5-2-1-3-7-29-25-47(46-45-29)18-6-4-8-30(36(53)54)43-38(57)44-31(37(55)56)13-14-33(49)50/h9-12,25,30-31H,1-8,13-24,26,39H2,(H,40,48)(H,41,51)(H,42,52)(H,49,50)(H,53,54)(H,55,56)(H2,43,44,57)
• InChIKey: BSDJPXVLUIDPAY-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 333.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.94
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 144721884) is 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NOCC(=O)NCCOCCOCCOCCNC(=O)c1ccc(C(=O)NCCCCCCc2cn(CCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)nn2)cc1.

What is the InChIKey of 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is BSDJPXVLUIDPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N9O14/c39-61-26-32(48)40-16-19-58-21-23-60-24-22-59-20-17-42-35(52)28-11-9-27(10-12-28)34(51)41-15-5-2-1-3-7-29-25-47(46-45-29)18-6-4-8-30(36(53)54)43-38(57)44-31(37(55)56)13-14-33(49)50/h9-12,25,30-31H,1-8,13-24,26,39H2,(H,40,48)(H,41,51)(H,42,52)(H,49,50)(H,53,54)(H,55,56)(H2,43,44,57).

What are the key properties of 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 865.94 g/mol, XLogP of -0.16, 35 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 144721884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).