(2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide

C23H31N3O2 — CID 143059667

IUPAC(2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide
SMILESC=C/C=C(\C=C)C(=O)NC[C@@H]1CCCN1C(=O)CC(N)Cc1cccc(C)c1
InChIInChI=1S/C23H31N3O2/c1-4-8-19(5-2)23(28)25-16-21-11-7-12-26(21)22(27)15-20(24)14-18-10-6-9-17(3)13-18/h4-6,8-10,13,20-21H,1-2,7,11-12,14-16,24H2,3H3,(H,25,28)/b19-8+/t20?,21-/m0/s1
InChIKeyQFPWLCLUOQDQNQ-ZBUDONGLSA-N
MW381.52 g/mol
LogP2.66
Rot. Bonds9

About (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide

(2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide (PubChem CID 143059667) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide
PubChem CID143059667
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide
SMILESC=C/C=C(\C=C)C(=O)NC[C@@H]1CCCN1C(=O)CC(N)Cc1cccc(C)c1
InChIInChI=1S/C23H31N3O2/c1-4-8-19(5-2)23(28)25-16-21-11-7-12-26(21)22(27)15-20(24)14-18-10-6-9-17(3)13-18/h4-6,8-10,13,20-21H,1-2,7,11-12,14-16,24H2,3H3,(H,25,28)/b19-8+/t20?,21-/m0/s1
InChIKeyQFPWLCLUOQDQNQ-ZBUDONGLSA-N
XLogP2.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide?
The IUPAC name of (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide (CID 143059667) is (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide?
The canonical SMILES for (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide is C=C/C=C(\C=C)C(=O)NC[C@@H]1CCCN1C(=O)CC(N)Cc1cccc(C)c1.
What is the InChIKey of (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide?
The InChIKey is QFPWLCLUOQDQNQ-ZBUDONGLSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-4-8-19(5-2)23(28)25-16-21-11-7-12-26(21)22(27)15-20(24)14-18-10-6-9-17(3)13-18/h4-6,8-10,13,20-21H,1-2,7,11-12,14-16,24H2,3H3,(H,25,28)/b19-8+/t20?,21-/m0/s1.
What are the key properties of (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide?
(2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide has a molecular weight of 381.52 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide is sourced from PubChem (CID 143059667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).