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

C45H61N7O9 — CID 168970044

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

3-[2-[2-[6-[3-[(1R)-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 168970044) has the molecular formula C45H61N7O9 and a molecular weight of 844.02 g/mol. Its IUPAC name is 3-[2-[2-[6-[3-[(1R)-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[6-[3-[(1R)-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 168970044
• Molecular Formula: C45H61N7O9
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.45
• IUPAC Name: 3-[2-[2-[6-[3-[(1R)-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
• SMILES: C[C@@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCN(C(=O)OC(C)(C)C)CC2)c1)c1cccc(OCCCCCCOCCOCCOCCC(=O)O)c1
• InChI: InChI=1S/C45H61N7O9/c1-33(35-11-10-14-38(32-35)60-25-8-6-5-7-24-57-27-29-59-30-28-58-26-17-39(53)54)47-41(55)36-12-9-13-37(31-36)49-45(18-22-52(23-19-45)43(56)61-44(2,3)4)42-48-40(50-51-42)34-15-20-46-21-16-34/h9-16,20-21,31-33,49H,5-8,17-19,22-30H2,1-4H3,(H,47,55)(H,53,54)(H,48,50,51)/t33-/m1/s1
• InChIKey: TWDWGUWXUYVIKF-MGBGTMOVSA-N
• XLogP: 7.16
• TPSA: 199.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.02
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-[6-[3-[(1R)-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid (CID 168970044) is 3-[2-[2-[6-[3-[(1R)-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid.

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

The canonical SMILES for 3-[2-[2-[6-[3-[(1R)-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid is C[C@@H](NC(=O)c1cccc(NC2(c3nc(-c4ccncc4)n[nH]3)CCN(C(=O)OC(C)(C)C)CC2)c1)c1cccc(OCCCCCCOCCOCCOCCC(=O)O)c1.

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

The InChIKey is TWDWGUWXUYVIKF-MGBGTMOVSA-N. The full InChI is InChI=1S/C45H61N7O9/c1-33(35-11-10-14-38(32-35)60-25-8-6-5-7-24-57-27-29-59-30-28-58-26-17-39(53)54)47-41(55)36-12-9-13-37(31-36)49-45(18-22-52(23-19-45)43(56)61-44(2,3)4)42-48-40(50-51-42)34-15-20-46-21-16-34/h9-16,20-21,31-33,49H,5-8,17-19,22-30H2,1-4H3,(H,47,55)(H,53,54)(H,48,50,51)/t33-/m1/s1.

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

3-[2-[2-[6-[3-[(1R)-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 844.02 g/mol, XLogP of 7.16, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[6-[3-[(1R)-1-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 168970044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).