(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid

C21H26N2O3 — CID 120694075

IUPAC(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(C)n(C(C)c2ccccc2)c1C)C(=O)O
InChIInChI=1S/C21H26N2O3/c1-5-6-12-19(21(25)26)22-20(24)18-13-14(2)23(16(18)4)15(3)17-10-8-7-9-11-17/h5-11,13,15,19H,12H2,1-4H3,(H,22,24)(H,25,26)/b6-5+
InChIKeySSCCKUIDIISFPT-AATRIKPKSA-N
MW354.45 g/mol
LogP3.86
Rot. Bonds7

About (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid

(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid (PubChem CID 120694075) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid
PubChem CID120694075
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(C)n(C(C)c2ccccc2)c1C)C(=O)O
InChIInChI=1S/C21H26N2O3/c1-5-6-12-19(21(25)26)22-20(24)18-13-14(2)23(16(18)4)15(3)17-10-8-7-9-11-17/h5-11,13,15,19H,12H2,1-4H3,(H,22,24)(H,25,26)/b6-5+
InChIKeySSCCKUIDIISFPT-AATRIKPKSA-N
XLogP3.86
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid (CID 120694075) is (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(C)n(C(C)c2ccccc2)c1C)C(=O)O.
What is the InChIKey of (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid?
The InChIKey is SSCCKUIDIISFPT-AATRIKPKSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-5-6-12-19(21(25)26)22-20(24)18-13-14(2)23(16(18)4)15(3)17-10-8-7-9-11-17/h5-11,13,15,19H,12H2,1-4H3,(H,22,24)(H,25,26)/b6-5+.
What are the key properties of (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120694075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).