[(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] 2-methylpropanoate

C33H43F5N4O7 — CID 10394985

IUPAC[(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] 2-methylpropanoate
SMILESCC(C)C(=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
InChIInChI=1S/C33H43F5N4O7/c1-18(2)24(26(49-31(47)20(5)6)32(34,35)33(36,37)38)39-28(44)23-8-7-13-42(23)30(46)25(19(3)4)40-27(43)21-9-11-22(12-10-21)29(45)41-14-16-48-17-15-41/h9-12,18-20,23,25H,7-8,13-17H2,1-6H3,(H,39,44)(H,40,43)/b26-24+/t23-,25-/m0/s1
InChIKeyNTDLEIISYQSGTL-HXHKCGNDSA-N
MW702.72 g/mol
LogP4.28
Rot. Bonds11

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] 2-methylpropanoate

[(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] 2-methylpropanoate (PubChem CID 10394985) has the molecular formula C33H43F5N4O7 and a molecular weight of 702.72 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] 2-methylpropanoate.

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] 2-methylpropanoate
PubChem CID10394985
Molecular FormulaC33H43F5N4O7
Molecular Weight702.72 g/mol
Exact Mass702.31
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] 2-methylpropanoate
SMILESCC(C)C(=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
InChIInChI=1S/C33H43F5N4O7/c1-18(2)24(26(49-31(47)20(5)6)32(34,35)33(36,37)38)39-28(44)23-8-7-13-42(23)30(46)25(19(3)4)40-27(43)21-9-11-22(12-10-21)29(45)41-14-16-48-17-15-41/h9-12,18-20,23,25H,7-8,13-17H2,1-6H3,(H,39,44)(H,40,43)/b26-24+/t23-,25-/m0/s1
InChIKeyNTDLEIISYQSGTL-HXHKCGNDSA-N
XLogP4.28
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.72
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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] 2-methylpropanoate with MolForge

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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] 2-methylpropanoate?
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] 2-methylpropanoate (CID 10394985) 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] 2-methylpropanoate.
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] 2-methylpropanoate?
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] 2-methylpropanoate is CC(C)C(=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] 2-methylpropanoate?
The InChIKey is NTDLEIISYQSGTL-HXHKCGNDSA-N. The full InChI is InChI=1S/C33H43F5N4O7/c1-18(2)24(26(49-31(47)20(5)6)32(34,35)33(36,37)38)39-28(44)23-8-7-13-42(23)30(46)25(19(3)4)40-27(43)21-9-11-22(12-10-21)29(45)41-14-16-48-17-15-41/h9-12,18-20,23,25H,7-8,13-17H2,1-6H3,(H,39,44)(H,40,43)/b26-24+/t23-,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] 2-methylpropanoate?
[(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] 2-methylpropanoate has a molecular weight of 702.72 g/mol, XLogP of 4.28, 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] 2-methylpropanoate is sourced from PubChem (CID 10394985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).