3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid

C20H25N3O7 — CID 160585420

IUPAC3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
SMILESCCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1CCC(=O)O
InChIInChI=1S/C20H25N3O7/c1-4-30-20(27)17-7-14(11-21(17)6-5-19(25)26)8-18(24)16-9-15(23(28)29)12-22(16)10-13(2)3/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,25,26)
InChIKeyVBEGXOFGRKMUKC-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.93
Rot. Bonds11

About 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid

3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid (PubChem CID 160585420) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
PubChem CID160585420
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid
SMILESCCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1CCC(=O)O
InChIInChI=1S/C20H25N3O7/c1-4-30-20(27)17-7-14(11-21(17)6-5-19(25)26)8-18(24)16-9-15(23(28)29)12-22(16)10-13(2)3/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,25,26)
InChIKeyVBEGXOFGRKMUKC-UHFFFAOYSA-N
XLogP2.93
TPSA133.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid (CID 160585420) is 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid is CCOC(=O)c1cc(CC(=O)c2cc([N+](=O)[O-])cn2CC(C)C)cn1CCC(=O)O.
What is the InChIKey of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?
The InChIKey is VBEGXOFGRKMUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7/c1-4-30-20(27)17-7-14(11-21(17)6-5-19(25)26)8-18(24)16-9-15(23(28)29)12-22(16)10-13(2)3/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid?
3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid has a molecular weight of 419.43 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxycarbonyl-4-[2-[1-(2-methylpropyl)-4-nitropyrrol-2-yl]-2-oxoethyl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 160585420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).