tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate

C41H60N2O12 — CID 167610436

About tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate

tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate (PubChem CID 167610436) has the molecular formula C41H60N2O12 and a molecular weight of 772.93 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• PubChem CID: 167610436
• Molecular Formula: C41H60N2O12
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.41
• IUPAC Name: tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
• SMILES: COCCOCCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C41H60N2O12/c1-41(2,3)55-39(46)16-15-36(40(47)42-18-21-51-26-27-53-29-28-52-23-22-48-4)43-37(44)17-20-50-25-24-49-19-9-14-38(45)54-30-35-33-12-7-5-10-31(33)32-11-6-8-13-34(32)35/h5-8,10-13,35-36H,9,14-30H2,1-4H3,(H,42,47)(H,43,44)/t36-/m0/s1
• InChIKey: SCJNEYXOMATRNJ-BHVANESWSA-N
• XLogP: 3.96
• TPSA: 166.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
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 tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate (CID 167610436) is tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate is COCCOCCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

The InChIKey is SCJNEYXOMATRNJ-BHVANESWSA-N. The full InChI is InChI=1S/C41H60N2O12/c1-41(2,3)55-39(46)16-15-36(40(47)42-18-21-51-26-27-53-29-28-52-23-22-48-4)43-37(44)17-20-50-25-24-49-19-9-14-38(45)54-30-35-33-12-7-5-10-31(33)32-11-6-8-13-34(32)35/h5-8,10-13,35-36H,9,14-30H2,1-4H3,(H,42,47)(H,43,44)/t36-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?

tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate has a molecular weight of 772.93 g/mol, XLogP of 3.96, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 167610436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).