tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate

C37H54N2O11 — CID 164586457

About tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate

tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate (PubChem CID 164586457) has the molecular formula C37H54N2O11 and a molecular weight of 702.84 g/mol. Its IUPAC name is tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• PubChem CID: 164586457
• Molecular Formula: C37H54N2O11
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.37
• IUPAC Name: tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• SMILES: COCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H54N2O11/c1-37(2,3)50-34(40)14-13-33(39-36(42)49-27-32-30-11-7-5-9-28(30)29-10-6-8-12-31(29)32)35(41)38-15-16-44-19-20-46-23-24-48-26-25-47-22-21-45-18-17-43-4/h5-12,32-33H,13-27H2,1-4H3,(H,38,41)(H,39,42)/t33-/m0/s1
• InChIKey: AMZIKRZODJDFDM-XIFFEERXSA-N
• XLogP: 3.86
• TPSA: 149.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
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 tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate (CID 164586457) is tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate is COCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The InChIKey is AMZIKRZODJDFDM-XIFFEERXSA-N. The full InChI is InChI=1S/C37H54N2O11/c1-37(2,3)50-34(40)14-13-33(39-36(42)49-27-32-30-11-7-5-9-28(30)29-10-6-8-12-31(29)32)35(41)38-15-16-44-19-20-46-23-24-48-26-25-47-22-21-45-18-17-43-4/h5-12,32-33H,13-27H2,1-4H3,(H,38,41)(H,39,42)/t33-/m0/s1.

What are the key properties of tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate has a molecular weight of 702.84 g/mol, XLogP of 3.86, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 164586457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).