2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid

C31H34N4O6 — CID 175464467

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid (PubChem CID 175464467) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid
• PubChem CID: 175464467
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid
• SMILES: O=C(NC(CCCCNC(=O)c1ccc(N2CCOCC2)nc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H34N4O6/c36-29(21-12-13-28(33-19-21)35-15-17-40-18-16-35)32-14-6-5-11-27(30(37)38)34-31(39)41-20-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-4,7-10,12-13,19,26-27H,5-6,11,14-18,20H2,(H,32,36)(H,34,39)(H,37,38)
• InChIKey: OOLZVHOCWATCPA-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid (CID 175464467) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid is O=C(NC(CCCCNC(=O)c1ccc(N2CCOCC2)nc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid?

The InChIKey is OOLZVHOCWATCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c36-29(21-12-13-28(33-19-21)35-15-17-40-18-16-35)32-14-6-5-11-27(30(37)38)34-31(39)41-20-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-4,7-10,12-13,19,26-27H,5-6,11,14-18,20H2,(H,32,36)(H,34,39)(H,37,38).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid has a molecular weight of 558.64 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 175464467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).