[(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate

C28H46N2O6 — CID 144603880

IUPAC[(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate
SMILESC=C/C=C(\C=C)COC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)OC(=O)[C@@H](NC(=O)C(C)CC)[C@@H](C)CC
InChIInChI=1S/C28H46N2O6/c1-10-14-22(13-4)17-35-27(33)23(15-18(5)6)29-24(31)16-21(9)36-28(34)25(19(7)11-2)30-26(32)20(8)12-3/h10,13-14,18-21,23,25H,1,4,11-12,15-17H2,2-3,5-9H3,(H,29,31)(H,30,32)/b22-14+/t19-,20?,21+,23-,25-/m0/s1
InChIKeyWEDUIJKONSQGGG-PTICXPTQSA-N
MW506.68 g/mol
LogP4.26
Rot. Bonds17

About [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate

[(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate (PubChem CID 144603880) has the molecular formula C28H46N2O6 and a molecular weight of 506.68 g/mol. Its IUPAC name is [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate.

Molecular Properties

Compound Name[(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate
PubChem CID144603880
Molecular FormulaC28H46N2O6
Molecular Weight506.68 g/mol
Exact Mass506.34
IUPAC Name[(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate
SMILESC=C/C=C(\C=C)COC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)OC(=O)[C@@H](NC(=O)C(C)CC)[C@@H](C)CC
InChIInChI=1S/C28H46N2O6/c1-10-14-22(13-4)17-35-27(33)23(15-18(5)6)29-24(31)16-21(9)36-28(34)25(19(7)11-2)30-26(32)20(8)12-3/h10,13-14,18-21,23,25H,1,4,11-12,15-17H2,2-3,5-9H3,(H,29,31)(H,30,32)/b22-14+/t19-,20?,21+,23-,25-/m0/s1
InChIKeyWEDUIJKONSQGGG-PTICXPTQSA-N
XLogP4.26
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate?
The IUPAC name of [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate (CID 144603880) is [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate.
What is the SMILES notation for [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate?
The canonical SMILES for [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate is C=C/C=C(\C=C)COC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](C)OC(=O)[C@@H](NC(=O)C(C)CC)[C@@H](C)CC.
What is the InChIKey of [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate?
The InChIKey is WEDUIJKONSQGGG-PTICXPTQSA-N. The full InChI is InChI=1S/C28H46N2O6/c1-10-14-22(13-4)17-35-27(33)23(15-18(5)6)29-24(31)16-21(9)36-28(34)25(19(7)11-2)30-26(32)20(8)12-3/h10,13-14,18-21,23,25H,1,4,11-12,15-17H2,2-3,5-9H3,(H,29,31)(H,30,32)/b22-14+/t19-,20?,21+,23-,25-/m0/s1.
What are the key properties of [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate?
[(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate has a molecular weight of 506.68 g/mol, XLogP of 4.26, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[[(2S)-1-[(2E)-2-ethenylpenta-2,4-dienoxy]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl] (2S,3S)-3-methyl-2-(2-methylbutanoylamino)pentanoate is sourced from PubChem (CID 144603880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).