2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid

C37H56N8O17 — CID 167032952

About 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid

2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid (PubChem CID 167032952) has the molecular formula C37H56N8O17 and a molecular weight of 884.89 g/mol. Its IUPAC name is 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid
• PubChem CID: 167032952
• Molecular Formula: C37H56N8O17
• Molecular Weight: 884.89 g/mol
• Exact Mass: 884.38
• IUPAC Name: 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid
• SMILES: [N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NCCOc1cc(CNCCC(=O)NC(CCC(=O)O)C(=O)O)cc(C(=O)NCCC(=O)NC(CCC(=O)O)C(=O)O)c1
• InChI: InChI=1S/C37H56N8O17/c38-45-42-11-13-59-16-18-61-20-19-60-17-15-58-12-7-30(46)40-10-14-62-27-22-25(24-39-8-5-31(47)43-28(36(54)55)1-3-33(49)50)21-26(23-27)35(53)41-9-6-32(48)44-29(37(56)57)2-4-34(51)52/h21-23,28-29,39H,1-20,24H2,(H,40,46)(H,41,53)(H,43,47)(H,44,48)(H,49,50)(H,51,52)(H,54,55)(H,56,57)
• InChIKey: ACUKJUFTGUCDAV-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 372.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.89
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid?

The IUPAC name of 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid (CID 167032952) is 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid.

What is the SMILES notation for 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid?

The canonical SMILES for 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid is [N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NCCOc1cc(CNCCC(=O)NC(CCC(=O)O)C(=O)O)cc(C(=O)NCCC(=O)NC(CCC(=O)O)C(=O)O)c1.

What is the InChIKey of 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid?

The InChIKey is ACUKJUFTGUCDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N8O17/c38-45-42-11-13-59-16-18-61-20-19-60-17-15-58-12-7-30(46)40-10-14-62-27-22-25(24-39-8-5-31(47)43-28(36(54)55)1-3-33(49)50)21-26(23-27)35(53)41-9-6-32(48)44-29(37(56)57)2-4-34(51)52/h21-23,28-29,39H,1-20,24H2,(H,40,46)(H,41,53)(H,43,47)(H,44,48)(H,49,50)(H,51,52)(H,54,55)(H,56,57).

What are the key properties of 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid?

2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid has a molecular weight of 884.89 g/mol, XLogP of -0.58, 38 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-[[3-(1,3-dicarboxypropylamino)-3-oxopropyl]carbamoyl]phenyl]methylamino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 167032952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).