benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate

C37H49F6N3O14 — CID 71602188

About benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate

benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate (PubChem CID 71602188) has the molecular formula C37H49F6N3O14 and a molecular weight of 873.79 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
• PubChem CID: 71602188
• Molecular Formula: C37H49F6N3O14
• Molecular Weight: 873.79 g/mol
• Exact Mass: 873.31
• IUPAC Name: benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCCCN(C(=O)NC(C)(C)C)C(C(=O)N[C@@H](C)C(=O)OCc2ccccc2)C(C(F)(F)F)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C37H49F6N3O14/c1-19(32(52)56-17-24-13-10-9-11-14-24)44-31(51)26(30(36(38,39)40)37(41,42)43)46(34(53)45-35(6,7)8)15-12-16-54-33-29(59-23(5)50)28(58-22(4)49)27(57-21(3)48)25(60-33)18-55-20(2)47/h9-11,13-14,19,25-30,33H,12,15-18H2,1-8H3,(H,44,51)(H,45,53)/t19-,25+,26?,27+,28-,29+,33+/m0/s1
• InChIKey: OWOUKVJZZYZZBM-OCEYRKKASA-N
• XLogP: 3.64
• TPSA: 211.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.79
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
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 (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate (CID 71602188) is benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate is CC(=O)OC[C@H]1O[C@@H](OCCCN(C(=O)NC(C)(C)C)C(C(=O)N[C@@H](C)C(=O)OCc2ccccc2)C(C(F)(F)F)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?

The InChIKey is OWOUKVJZZYZZBM-OCEYRKKASA-N. The full InChI is InChI=1S/C37H49F6N3O14/c1-19(32(52)56-17-24-13-10-9-11-14-24)44-31(51)26(30(36(38,39)40)37(41,42)43)46(34(53)45-35(6,7)8)15-12-16-54-33-29(59-23(5)50)28(58-22(4)49)27(57-21(3)48)25(60-33)18-55-20(2)47/h9-11,13-14,19,25-30,33H,12,15-18H2,1-8H3,(H,44,51)(H,45,53)/t19-,25+,26?,27+,28-,29+,33+/m0/s1.

What are the key properties of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?

benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate has a molecular weight of 873.79 g/mol, XLogP of 3.64, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate is sourced from PubChem (CID 71602188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).