(2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide

C18H24N2O2 — CID 154994049

IUPAC(2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESC=C/C=C\c1c(C)c(C=C)c(/C=C\C)n1C[C@](C)(O)C(N)=O
InChIInChI=1S/C18H24N2O2/c1-6-9-11-15-13(4)14(8-3)16(10-7-2)20(15)12-18(5,22)17(19)21/h6-11,22H,1,3,12H2,2,4-5H3,(H2,19,21)/b10-7-,11-9-/t18-/m0/s1
InChIKeyHRTQRYUBGNCNCV-AQQWYPEDSA-N
MW300.40 g/mol
LogP2.91
Rot. Bonds7

About (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide

(2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 154994049) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
PubChem CID154994049
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESC=C/C=C\c1c(C)c(C=C)c(/C=C\C)n1C[C@](C)(O)C(N)=O
InChIInChI=1S/C18H24N2O2/c1-6-9-11-15-13(4)14(8-3)16(10-7-2)20(15)12-18(5,22)17(19)21/h6-11,22H,1,3,12H2,2,4-5H3,(H2,19,21)/b10-7-,11-9-/t18-/m0/s1
InChIKeyHRTQRYUBGNCNCV-AQQWYPEDSA-N
XLogP2.91
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide (CID 154994049) is (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide is C=C/C=C\c1c(C)c(C=C)c(/C=C\C)n1C[C@](C)(O)C(N)=O.
What is the InChIKey of (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is HRTQRYUBGNCNCV-AQQWYPEDSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-6-9-11-15-13(4)14(8-3)16(10-7-2)20(15)12-18(5,22)17(19)21/h6-11,22H,1,3,12H2,2,4-5H3,(H2,19,21)/b10-7-,11-9-/t18-/m0/s1.
What are the key properties of (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide?
(2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 300.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]pyrrol-1-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 154994049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).