(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid

C25H39N3O4 — CID 71472540

IUPAC(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid
SMILESC/C(=C\[C@H](NC(=O)[C@@H](NC(=O)C(C)NC(C)(C)c1ccccc1)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C25H39N3O4/c1-15(2)20(14-17(5)24(31)32)26-23(30)21(16(3)4)27-22(29)18(6)28-25(7,8)19-12-10-9-11-13-19/h9-16,18,20-21,28H,1-8H3,(H,26,30)(H,27,29)(H,31,32)/b17-14+/t18?,20-,21-/m0/s1
InChIKeyVGSFSUCZYAWWRD-GPVOAWSYSA-N
MW445.60 g/mol
LogP3.21
Rot. Bonds11

About (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid

(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid (PubChem CID 71472540) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid
PubChem CID71472540
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid
SMILESC/C(=C\[C@H](NC(=O)[C@@H](NC(=O)C(C)NC(C)(C)c1ccccc1)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C25H39N3O4/c1-15(2)20(14-17(5)24(31)32)26-23(30)21(16(3)4)27-22(29)18(6)28-25(7,8)19-12-10-9-11-13-19/h9-16,18,20-21,28H,1-8H3,(H,26,30)(H,27,29)(H,31,32)/b17-14+/t18?,20-,21-/m0/s1
InChIKeyVGSFSUCZYAWWRD-GPVOAWSYSA-N
XLogP3.21
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid;2,2,2-trifluoroacetic acid
CID 71472539
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 21031782
(4S)-4-[[(2S)-2-[[(2S)-3-(1-ethyl-1-methylindol-1-ium-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 90869660
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265
3-methyl-2-(2-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 110490526
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11123577
(2S)-2-hydroxy-3-methyl-N-(2-phenylpropan-2-yl)butanamide
CID 131853955
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
2-(2-phenylpropan-2-ylcarbamoylamino)propanoic acid
CID 110490509
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]benzamide
CID 54311703

Frequently Asked Questions

What is the IUPAC name of (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid?
The IUPAC name of (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid (CID 71472540) is (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid.
What is the SMILES notation for (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid?
The canonical SMILES for (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid is C/C(=C\[C@H](NC(=O)[C@@H](NC(=O)C(C)NC(C)(C)c1ccccc1)C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid?
The InChIKey is VGSFSUCZYAWWRD-GPVOAWSYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-15(2)20(14-17(5)24(31)32)26-23(30)21(16(3)4)27-22(29)18(6)28-25(7,8)19-12-10-9-11-13-19/h9-16,18,20-21,28H,1-8H3,(H,26,30)(H,27,29)(H,31,32)/b17-14+/t18?,20-,21-/m0/s1.
What are the key properties of (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid?
(E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid has a molecular weight of 445.60 g/mol, XLogP of 3.21, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[2-(2-phenylpropan-2-ylamino)propanoylamino]butanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 71472540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).