6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C51H59N3O10S — CID 121270186

About 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 121270186) has the molecular formula C51H59N3O10S and a molecular weight of 909.13 g/mol. Its IUPAC name is 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
• PubChem CID: 121270186
• Molecular Formula: C51H59N3O10S
• Molecular Weight: 909.13 g/mol
• Exact Mass: 908.41
• IUPAC Name: 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)s1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)nc1)C(C)C
• InChI: InChI=1S/C26H30N2O5.C25H29NO5S/c1-19(2)28(26(31)20-13-14-22(27-17-20)24-11-8-16-33-24)18-21-9-5-6-10-23(21)32-15-7-3-4-12-25(29)30;1-18(2)26(25(29)23-14-13-22(32-23)21-11-8-16-31-21)17-19-9-5-6-10-20(19)30-15-7-3-4-12-24(27)28/h5-6,8-11,13-14,16-17,19H,3-4,7,12,15,18H2,1-2H3,(H,29,30);5-6,8-11,13-14,16,18H,3-4,7,12,15,17H2,1-2H3,(H,27,28)/i18D2;18D
• InChIKey: FQEACXQSLABJIQ-LYZIIVKFSA-N
• XLogP: 11.50
• TPSA: 172.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.13
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 121270186) is 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)s1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccco2)nc1)C(C)C.

What is the InChIKey of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?

The InChIKey is FQEACXQSLABJIQ-LYZIIVKFSA-N. The full InChI is InChI=1S/C26H30N2O5.C25H29NO5S/c1-19(2)28(26(31)20-13-14-22(27-17-20)24-11-8-16-33-24)18-21-9-5-6-10-23(21)32-15-7-3-4-12-25(29)30;1-18(2)26(25(29)23-14-13-22(32-23)21-11-8-16-31-21)17-19-9-5-6-10-20(19)30-15-7-3-4-12-24(27)28/h5-6,8-11,13-14,16-17,19H,3-4,7,12,15,18H2,1-2H3,(H,29,30);5-6,8-11,13-14,16,18H,3-4,7,12,15,17H2,1-2H3,(H,27,28)/i18D2;18D.

What are the key properties of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?

6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 909.13 g/mol, XLogP of 11.50, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[6-(furan-2-yl)pyridine-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).