(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid

C56H50N2O6 — CID 132519411

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid (PubChem CID 132519411) has the molecular formula C56H50N2O6 and a molecular weight of 847.02 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid
• PubChem CID: 132519411
• Molecular Formula: C56H50N2O6
• Molecular Weight: 847.02 g/mol
• Exact Mass: 846.37
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid
• SMILES: O=C(CCCCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
• InChI: InChI=1S/C56H50N2O6/c59-52(57-44-32-28-39(29-33-44)37-51(55(60)61)58-56(62)64-38-50-48-25-14-12-23-46(48)47-24-13-15-26-49(47)50)27-11-4-16-36-63-45-34-30-43(31-35-45)54(42-21-9-3-10-22-42)53(40-17-5-1-6-18-40)41-19-7-2-8-20-41/h1-3,5-10,12-15,17-26,28-35,50-51H,4,11,16,27,36-38H2,(H,57,59)(H,58,62)(H,60,61)/t51-/m0/s1
• InChIKey: DCUGLUGPTDRTAO-XHIZWQFQSA-N
• XLogP: 11.81
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.02
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid (CID 132519411) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid is O=C(CCCCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid?

The InChIKey is DCUGLUGPTDRTAO-XHIZWQFQSA-N. The full InChI is InChI=1S/C56H50N2O6/c59-52(57-44-32-28-39(29-33-44)37-51(55(60)61)58-56(62)64-38-50-48-25-14-12-23-46(48)47-24-13-15-26-49(47)50)27-11-4-16-36-63-45-34-30-43(31-35-45)54(42-21-9-3-10-22-42)53(40-17-5-1-6-18-40)41-19-7-2-8-20-41/h1-3,5-10,12-15,17-26,28-35,50-51H,4,11,16,27,36-38H2,(H,57,59)(H,58,62)(H,60,61)/t51-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid has a molecular weight of 847.02 g/mol, XLogP of 11.81, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 132519411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).