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

C24H40N2O5 — CID 169122348

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
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
InChIInChI=1S/C24H40N2O5/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)/b18-12+/t19-,20-/m0/s1
InChIKeyMUCIYGRYFXVNQU-DSFUBLQRSA-N
MW436.59 g/mol
LogP4.30
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

[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate (PubChem CID 169122348) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 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 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
PubChem CID169122348
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
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
InChIInChI=1S/C24H40N2O5/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)/b18-12+/t19-,20-/m0/s1
InChIKeyMUCIYGRYFXVNQU-DSFUBLQRSA-N
XLogP4.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.30
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?
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 (CID 169122348) is [(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate.
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?
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 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.
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?
The InChIKey is MUCIYGRYFXVNQU-DSFUBLQRSA-N. The full InChI is InChI=1S/C24H40N2O5/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)/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?
[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate has a molecular weight of 436.59 g/mol, XLogP of 4.30, 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 is sourced from PubChem (CID 169122348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).