[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate

C23H38N2O5 — CID 144576454

IUPAC[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
SMILESC/C=C\C=C(/C=C\C)COC(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O5/c1-9-11-13-18(12-10-2)15-29-21(27)19(14-16(3)4)25-20(26)17(5)24-22(28)30-23(6,7)8/h9-13,16-17,19H,14-15H2,1-8H3,(H,24,28)(H,25,26)/b11-9-,12-10-,18-13+/t17?,19-/m0/s1
InChIKeyVUKAWVPCBPQRBT-QRBZJQQISA-N
MW422.57 g/mol
LogP4.05
Rot. Bonds10

About [(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate

[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate (PubChem CID 144576454) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is [(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate.

Molecular Properties

Compound Name[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
PubChem CID144576454
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Name[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
SMILESC/C=C\C=C(/C=C\C)COC(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O5/c1-9-11-13-18(12-10-2)15-29-21(27)19(14-16(3)4)25-20(26)17(5)24-22(28)30-23(6,7)8/h9-13,16-17,19H,14-15H2,1-8H3,(H,24,28)(H,25,26)/b11-9-,12-10-,18-13+/t17?,19-/m0/s1
InChIKeyVUKAWVPCBPQRBT-QRBZJQQISA-N
XLogP4.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.05
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,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?
The IUPAC name of [(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate (CID 144576454) is [(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate.
What is the SMILES notation for [(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?
The canonical SMILES for [(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate is C/C=C\C=C(/C=C\C)COC(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?
The InChIKey is VUKAWVPCBPQRBT-QRBZJQQISA-N. The full InChI is InChI=1S/C23H38N2O5/c1-9-11-13-18(12-10-2)15-29-21(27)19(14-16(3)4)25-20(26)17(5)24-22(28)30-23(6,7)8/h9-13,16-17,19H,14-15H2,1-8H3,(H,24,28)(H,25,26)/b11-9-,12-10-,18-13+/t17?,19-/m0/s1.
What are the key properties of [(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?
[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate has a molecular weight of 422.57 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl] (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate is sourced from PubChem (CID 144576454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).