[(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate

C32H41F5N4O7 — CID 10327283

About [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate

[(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate (PubChem CID 10327283) has the molecular formula C32H41F5N4O7 and a molecular weight of 688.69 g/mol. Its IUPAC name is [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate.

Molecular Properties

• Compound Name: [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate
• PubChem CID: 10327283
• Molecular Formula: C32H41F5N4O7
• Molecular Weight: 688.69 g/mol
• Exact Mass: 688.29
• IUPAC Name: [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate
• SMILES: CCC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C32H41F5N4O7/c1-6-23(42)48-26(31(33,34)32(35,36)37)24(18(2)3)38-28(44)22-8-7-13-41(22)30(46)25(19(4)5)39-27(43)20-9-11-21(12-10-20)29(45)40-14-16-47-17-15-40/h9-12,18-19,22,25H,6-8,13-17H2,1-5H3,(H,38,44)(H,39,43)/b26-24+/t22-,25-/m0/s1
• InChIKey: CHRNFLJHIPTTHB-PSOPJDQSSA-N
• XLogP: 4.04
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate?

The IUPAC name of [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate (CID 10327283) is [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate.

What is the SMILES notation for [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate?

The canonical SMILES for [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate is CCC(=O)O/C(=C(/NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(C)C)C(F)(F)C(F)(F)F.

What is the InChIKey of [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate?

The InChIKey is CHRNFLJHIPTTHB-PSOPJDQSSA-N. The full InChI is InChI=1S/C32H41F5N4O7/c1-6-23(42)48-26(31(33,34)32(35,36)37)24(18(2)3)38-28(44)22-8-7-13-41(22)30(46)25(19(4)5)39-27(43)20-9-11-21(12-10-20)29(45)40-14-16-47-17-15-40/h9-12,18-19,22,25H,6-8,13-17H2,1-5H3,(H,38,44)(H,39,43)/b26-24+/t22-,25-/m0/s1.

What are the key properties of [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate?

[(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate has a molecular weight of 688.69 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]hex-3-en-3-yl] propanoate is sourced from PubChem (CID 10327283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).