benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate

C38H52F3N5O11 — CID 176953494

About benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate

benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate (PubChem CID 176953494) has the molecular formula C38H52F3N5O11 and a molecular weight of 811.85 g/mol. Its IUPAC name is benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate
• PubChem CID: 176953494
• Molecular Formula: C38H52F3N5O11
• Molecular Weight: 811.85 g/mol
• Exact Mass: 811.36
• IUPAC Name: benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COCCCCCCNC(=O)CCOCCNC(=O)CCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H52F3N5O11/c1-26(47)56-36-29(45-32-22-42-21-31(46-32)38(39,40)41)24-54-30(37(36)57-27(2)48)25-53-18-9-4-3-8-16-43-34(50)15-19-52-20-17-44-33(49)13-10-14-35(51)55-23-28-11-6-5-7-12-28/h5-7,11-12,21-22,29-30,36-37H,3-4,8-10,13-20,23-25H2,1-2H3,(H,43,50)(H,44,49)(H,45,46)/t29-,30+,36+,37-/m0/s1
• InChIKey: IUNQTADMIZJHNX-CLDYFOQESA-N
• XLogP: 3.67
• TPSA: 202.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.85
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate?

The IUPAC name of benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate (CID 176953494) is benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate.

What is the SMILES notation for benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate?

The canonical SMILES for benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COCCCCCCNC(=O)CCOCCNC(=O)CCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate?

The InChIKey is IUNQTADMIZJHNX-CLDYFOQESA-N. The full InChI is InChI=1S/C38H52F3N5O11/c1-26(47)56-36-29(45-32-22-42-21-31(46-32)38(39,40)41)24-54-30(37(36)57-27(2)48)25-53-18-9-4-3-8-16-43-34(50)15-19-52-20-17-44-33(49)13-10-14-35(51)55-23-28-11-6-5-7-12-28/h5-7,11-12,21-22,29-30,36-37H,3-4,8-10,13-20,23-25H2,1-2H3,(H,43,50)(H,44,49)(H,45,46)/t29-,30+,36+,37-/m0/s1.

What are the key properties of benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate?

benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate has a molecular weight of 811.85 g/mol, XLogP of 3.67, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 176953494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).