6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid

C45H63N7O7 — CID 170003938

About 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid

6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid (PubChem CID 170003938) has the molecular formula C45H63N7O7 and a molecular weight of 814.04 g/mol. Its IUPAC name is 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid
• PubChem CID: 170003938
• Molecular Formula: C45H63N7O7
• Molecular Weight: 814.04 g/mol
• Exact Mass: 813.48
• IUPAC Name: 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid
• SMILES: CCN1CCC(Nc2cccc(C(=O)N[C@@H](C)c3cccc(OCCCCCCOCCOCCOCCCCCC(=O)O)c3)c2)(c2nc(-c3ccncc3)n[nH]2)CC1
• InChI: InChI=1S/C45H63N7O7/c1-3-52-24-20-45(21-25-52,44-48-42(50-51-44)36-18-22-46-23-19-36)49-39-15-11-14-38(33-39)43(55)47-35(2)37-13-12-16-40(34-37)59-28-10-5-4-8-26-56-29-31-58-32-30-57-27-9-6-7-17-41(53)54/h11-16,18-19,22-23,33-35,49H,3-10,17,20-21,24-32H2,1-2H3,(H,47,55)(H,53,54)(H,48,50,51)/t35-/m0/s1
• InChIKey: KJZXLCOUPKKGTL-DHUJRADRSA-N
• XLogP: 7.41
• TPSA: 173.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.04
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The IUPAC name of 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid (CID 170003938) is 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The canonical SMILES for 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid is CCN1CCC(Nc2cccc(C(=O)N[C@@H](C)c3cccc(OCCCCCCOCCOCCOCCCCCC(=O)O)c3)c2)(c2nc(-c3ccncc3)n[nH]2)CC1.

What is the InChIKey of 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The InChIKey is KJZXLCOUPKKGTL-DHUJRADRSA-N. The full InChI is InChI=1S/C45H63N7O7/c1-3-52-24-20-45(21-25-52,44-48-42(50-51-44)36-18-22-46-23-19-36)49-39-15-11-14-38(33-39)43(55)47-35(2)37-13-12-16-40(34-37)59-28-10-5-4-8-26-56-29-31-58-32-30-57-27-9-6-7-17-41(53)54/h11-16,18-19,22-23,33-35,49H,3-10,17,20-21,24-32H2,1-2H3,(H,47,55)(H,53,54)(H,48,50,51)/t35-/m0/s1.

What are the key properties of 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid has a molecular weight of 814.04 g/mol, XLogP of 7.41, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[6-[3-[(1S)-1-[[3-[[1-ethyl-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid is sourced from PubChem (CID 170003938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).