[1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate

C31H42F3N4O7+ — CID 57301445

IUPAC[1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate
SMILESCC(=O)OC(=C(NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C(C)C)CCC[C@H]1C)C(C)C)C(F)(F)F
InChIInChI=1S/C31H41F3N4O7/c1-18(2)24(26(31(32,33)34)45-21(6)39)36-30(43)38(15-7-8-20(38)5)29(42)25(19(3)4)35-27(40)22-9-11-23(12-10-22)28(41)37-13-16-44-17-14-37/h9-12,18-20,25H,7-8,13-17H2,1-6H3,(H-,35,36,40,43)/p+1/t20-,25+,38?/m1/s1
InChIKeyJLENUQKWXDEFPC-VHQQEQMMSA-O
MW639.69 g/mol
LogP4.14
Rot. Bonds8

About [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate

[1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate (PubChem CID 57301445) has the molecular formula C31H42F3N4O7+ and a molecular weight of 639.69 g/mol. Its IUPAC name is [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate.

Molecular Properties

Compound Name[1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate
PubChem CID57301445
Molecular FormulaC31H42F3N4O7+
Molecular Weight639.69 g/mol
Exact Mass639.30
IUPAC Name[1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate
SMILESCC(=O)OC(=C(NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C(C)C)CCC[C@H]1C)C(C)C)C(F)(F)F
InChIInChI=1S/C31H41F3N4O7/c1-18(2)24(26(31(32,33)34)45-21(6)39)36-30(43)38(15-7-8-20(38)5)29(42)25(19(3)4)35-27(40)22-9-11-23(12-10-22)28(41)37-13-16-44-17-14-37/h9-12,18-20,25H,7-8,13-17H2,1-6H3,(H-,35,36,40,43)/p+1/t20-,25+,38?/m1/s1
InChIKeyJLENUQKWXDEFPC-VHQQEQMMSA-O
XLogP4.14
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.69
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate?
The IUPAC name of [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate (CID 57301445) is [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate.
What is the SMILES notation for [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate?
The canonical SMILES for [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate is CC(=O)OC(=C(NC(=O)[N+]1(C(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C(C)C)CCC[C@H]1C)C(C)C)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate?
The InChIKey is JLENUQKWXDEFPC-VHQQEQMMSA-O. The full InChI is InChI=1S/C31H41F3N4O7/c1-18(2)24(26(31(32,33)34)45-21(6)39)36-30(43)38(15-7-8-20(38)5)29(42)25(19(3)4)35-27(40)22-9-11-23(12-10-22)28(41)37-13-16-44-17-14-37/h9-12,18-20,25H,7-8,13-17H2,1-6H3,(H-,35,36,40,43)/p+1/t20-,25+,38?/m1/s1.
What are the key properties of [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate?
[1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate has a molecular weight of 639.69 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-4-methyl-3-[[(2R)-2-methyl-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]pent-2-en-2-yl] acetate is sourced from PubChem (CID 57301445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).