[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen

C24H44N2O5 — CID 169122347

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen
SMILESC=C/C=C(\C=C)COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.[H][H].[H][H]
InChIInChI=1S/C24H40N2O5.2H2/c1-10-12-18(11-2)15-30-22(28)20(14-17(5)6)25-21(27)19(13-16(3)4)26-23(29)31-24(7,8)9;;/h10-12,16-17,19-20H,1-2,13-15H2,3-9H3,(H,25,27)(H,26,29);2*1H/b18-12+;;/t19-,20-;;/m0../s1
InChIKeyRGPYKUOJDDWJMW-CMQNBQIPSA-N
MW440.63 g/mol
LogP4.79
Rot. Bonds12

About [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen

[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen (PubChem CID 169122347) has the molecular formula C24H44N2O5 and a molecular weight of 440.63 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen
PubChem CID169122347
Molecular FormulaC24H44N2O5
Molecular Weight440.63 g/mol
Exact Mass440.33
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen
SMILESC=C/C=C(\C=C)COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.[H][H].[H][H]
InChIInChI=1S/C24H40N2O5.2H2/c1-10-12-18(11-2)15-30-22(28)20(14-17(5)6)25-21(27)19(13-16(3)4)26-23(29)31-24(7,8)9;;/h10-12,16-17,19-20H,1-2,13-15H2,3-9H3,(H,25,27)(H,26,29);2*1H/b18-12+;;/t19-,20-;;/m0../s1
InChIKeyRGPYKUOJDDWJMW-CMQNBQIPSA-N
XLogP4.79
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen (CID 169122347) is [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen is C=C/C=C(\C=C)COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.[H][H].[H][H].
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen?
The InChIKey is RGPYKUOJDDWJMW-CMQNBQIPSA-N. The full InChI is InChI=1S/C24H40N2O5.2H2/c1-10-12-18(11-2)15-30-22(28)20(14-17(5)6)25-21(27)19(13-16(3)4)26-23(29)31-24(7,8)9;;/h10-12,16-17,19-20H,1-2,13-15H2,3-9H3,(H,25,27)(H,26,29);2*1H/b18-12+;;/t19-,20-;;/m0../s1.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen?
[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen has a molecular weight of 440.63 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate;molecular hydrogen is sourced from PubChem (CID 169122347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).