tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate

C28H39F3N2O4 — CID 16752840

IUPACtert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate
SMILESC=C(C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(C)CCC=C(C)C
InChIInChI=1S/C28H39F3N2O4/c1-18(2)12-11-13-19(3)20(4)16-23(25(35)37-27(5,6)7)32-24(34)22(33-26(36)28(29,30)31)17-21-14-9-8-10-15-21/h8-10,12,14-15,19,22-23H,4,11,13,16-17H2,1-3,5-7H3,(H,32,34)(H,33,36)/t19?,22-,23+/m0/s1
InChIKeyZXXSVAYISHZTNG-NWZLQDFTSA-N
MW524.62 g/mol
LogP5.43
Rot. Bonds12

About tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate

tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate (PubChem CID 16752840) has the molecular formula C28H39F3N2O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate.

Molecular Properties

Compound Nametert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate
PubChem CID16752840
Molecular FormulaC28H39F3N2O4
Molecular Weight524.62 g/mol
Exact Mass524.29
IUPAC Nametert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate
SMILESC=C(C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(C)CCC=C(C)C
InChIInChI=1S/C28H39F3N2O4/c1-18(2)12-11-13-19(3)20(4)16-23(25(35)37-27(5,6)7)32-24(34)22(33-26(36)28(29,30)31)17-21-14-9-8-10-15-21/h8-10,12,14-15,19,22-23H,4,11,13,16-17H2,1-3,5-7H3,(H,32,34)(H,33,36)/t19?,22-,23+/m0/s1
InChIKeyZXXSVAYISHZTNG-NWZLQDFTSA-N
XLogP5.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dapt
CID 5311272
Leu-phe
CID 6992310
L-alanyl-L-phenylalanine
CID 96814
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
N-oleoyl phenylalanine
CID 52922059
Leu-Phe zwitterion
CID 6992309
Isoleucylphenylalanine
CID 435728
N-Palmitoyl phenylalanine
CID 181534
Aspartame zwitterion
CID 6992066
Leucylphenylalanine
CID 259325
Fmlp ome
CID 122066

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate?
The IUPAC name of tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate (CID 16752840) is tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate.
What is the SMILES notation for tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate?
The canonical SMILES for tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate is C=C(C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(C)CCC=C(C)C.
What is the InChIKey of tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate?
The InChIKey is ZXXSVAYISHZTNG-NWZLQDFTSA-N. The full InChI is InChI=1S/C28H39F3N2O4/c1-18(2)12-11-13-19(3)20(4)16-23(25(35)37-27(5,6)7)32-24(34)22(33-26(36)28(29,30)31)17-21-14-9-8-10-15-21/h8-10,12,14-15,19,22-23H,4,11,13,16-17H2,1-3,5-7H3,(H,32,34)(H,33,36)/t19?,22-,23+/m0/s1.
What are the key properties of tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate?
tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate has a molecular weight of 524.62 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate is sourced from PubChem (CID 16752840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).