[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate

C38H59F3N2O6 — CID 102128581

IUPAC[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCC(=O)Oc1ccc(/C(O)=C/C(=O)C(F)(F)F)cc1)[C@@H](C)CC
InChIInChI=1S/C38H59F3N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-42-37(48)36(29(3)5-2)43-34(46)25-26-35(47)49-31-23-21-30(22-24-31)32(44)28-33(45)38(39,40)41/h21-24,28-29,36,44H,4-20,25-27H2,1-3H3,(H,42,48)(H,43,46)/b32-28-/t29-,36-/m0/s1
InChIKeyUHSINDXAYWAPFB-SCDDQWNNSA-N
MW696.89 g/mol
LogP9.31
Rot. Bonds27

About [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate

[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate (PubChem CID 102128581) has the molecular formula C38H59F3N2O6 and a molecular weight of 696.89 g/mol. Its IUPAC name is [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
PubChem CID102128581
Molecular FormulaC38H59F3N2O6
Molecular Weight696.89 g/mol
Exact Mass696.43
IUPAC Name[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCC(=O)Oc1ccc(/C(O)=C/C(=O)C(F)(F)F)cc1)[C@@H](C)CC
InChIInChI=1S/C38H59F3N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-42-37(48)36(29(3)5-2)43-34(46)25-26-35(47)49-31-23-21-30(22-24-31)32(44)28-33(45)38(39,40)41/h21-24,28-29,36,44H,4-20,25-27H2,1-3H3,(H,42,48)(H,43,46)/b32-28-/t29-,36-/m0/s1
InChIKeyUHSINDXAYWAPFB-SCDDQWNNSA-N
XLogP9.31
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
CID 88904969
1-dodecyl-3-[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl]urea
CID 177479124
4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427866
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
[4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] acetate
CID 171318009
[4-[3-[[1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
CID 156688455
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate (CID 102128581) is [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCC(=O)Oc1ccc(/C(O)=C/C(=O)C(F)(F)F)cc1)[C@@H](C)CC.
What is the InChIKey of [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The InChIKey is UHSINDXAYWAPFB-SCDDQWNNSA-N. The full InChI is InChI=1S/C38H59F3N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-42-37(48)36(29(3)5-2)43-34(46)25-26-35(47)49-31-23-21-30(22-24-31)32(44)28-33(45)38(39,40)41/h21-24,28-29,36,44H,4-20,25-27H2,1-3H3,(H,42,48)(H,43,46)/b32-28-/t29-,36-/m0/s1.
What are the key properties of [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate?
[4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 696.89 g/mol, XLogP of 9.31, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]phenyl] 4-[[(2S,3S)-3-methyl-1-(octadecylamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 102128581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).