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

C32H41F5N4O7 — CID 22880124

IUPAC[(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate
SMILESCC(=O)O/C(=C(\C(C)C)N(C(=O)C1CCCCN1)C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C32H41F5N4O7/c1-18(2)24(39-27(43)21-9-11-22(12-10-21)28(44)40-14-16-47-17-15-40)30(46)41(29(45)23-8-6-7-13-38-23)25(19(3)4)26(48-20(5)42)31(33,34)32(35,36)37/h9-12,18-19,23-24,38H,6-8,13-17H2,1-5H3,(H,39,43)/b26-25+/t23?,24-/m0/s1
InChIKeyFLYUXHIAYUDBMB-DAKWBMAMSA-N
MW688.69 g/mol
LogP4.04
Rot. Bonds10

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

[(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate (PubChem CID 22880124) 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)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate
PubChem CID22880124
Molecular FormulaC32H41F5N4O7
Molecular Weight688.69 g/mol
Exact Mass688.29
IUPAC Name[(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate
SMILESCC(=O)O/C(=C(\C(C)C)N(C(=O)C1CCCCN1)C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C32H41F5N4O7/c1-18(2)24(39-27(43)21-9-11-22(12-10-21)28(44)40-14-16-47-17-15-40)30(46)41(29(45)23-8-6-7-13-38-23)25(19(3)4)26(48-20(5)42)31(33,34)32(35,36)37/h9-12,18-19,23-24,38H,6-8,13-17H2,1-5H3,(H,39,43)/b26-25+/t23?,24-/m0/s1
InChIKeyFLYUXHIAYUDBMB-DAKWBMAMSA-N
XLogP4.04
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.69
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate 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)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate?
The IUPAC name of [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate (CID 22880124) is [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate.
What is the SMILES notation for [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate?
The canonical SMILES for [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate is CC(=O)O/C(=C(\C(C)C)N(C(=O)C1CCCCN1)C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)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)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate?
The InChIKey is FLYUXHIAYUDBMB-DAKWBMAMSA-N. The full InChI is InChI=1S/C32H41F5N4O7/c1-18(2)24(39-27(43)21-9-11-22(12-10-21)28(44)40-14-16-47-17-15-40)30(46)41(29(45)23-8-6-7-13-38-23)25(19(3)4)26(48-20(5)42)31(33,34)32(35,36)37/h9-12,18-19,23-24,38H,6-8,13-17H2,1-5H3,(H,39,43)/b26-25+/t23?,24-/m0/s1.
What are the key properties of [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate?
[(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate has a molecular weight of 688.69 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1,2,2-pentafluoro-5-methyl-4-[[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-(piperidine-2-carbonyl)amino]hex-3-en-3-yl] acetate is sourced from PubChem (CID 22880124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).