(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

C39H67N3O14 — CID 67118365

About (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (PubChem CID 67118365) has the molecular formula C39H67N3O14 and a molecular weight of 801.97 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• PubChem CID: 67118365
• Molecular Formula: C39H67N3O14
• Molecular Weight: 801.97 g/mol
• Exact Mass: 801.46
• IUPAC Name: (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)C1C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC1=O)C(=O)O
• InChI: InChI=1S/C39H67N3O14/c43-33-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-34(44)42-32(39(51)52)29-30(33)37(48)40-20-22-54-24-26-56-28-27-55-25-23-53-21-19-35(45)41-31(38(49)50)17-18-36(46)47/h30-32H,1-29H2,(H,40,48)(H,41,45)(H,42,44)(H,46,47)(H,49,50)(H,51,52)/t30?,31-,32-/m0/s1
• InChIKey: HUNQKPRRUXGVOB-ZPQRHCBNSA-N
• XLogP: 3.39
• TPSA: 253.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.97
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (CID 67118365) is (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)C1C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC1=O)C(=O)O.

What is the InChIKey of (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

The InChIKey is HUNQKPRRUXGVOB-ZPQRHCBNSA-N. The full InChI is InChI=1S/C39H67N3O14/c43-33-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-34(44)42-32(39(51)52)29-30(33)37(48)40-20-22-54-24-26-56-28-27-55-25-23-53-21-19-35(45)41-31(38(49)50)17-18-36(46)47/h30-32H,1-29H2,(H,40,48)(H,41,45)(H,42,44)(H,46,47)(H,49,50)(H,51,52)/t30?,31-,32-/m0/s1.

What are the key properties of (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?

(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid has a molecular weight of 801.97 g/mol, XLogP of 3.39, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[2-[2-[2-[[(2S)-2-carboxy-5,22-dioxo-azacyclodocosane-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is sourced from PubChem (CID 67118365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).