(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate

C20H16N4O9 — CID 91397325

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)On1c(O)ccc1O
InChIInChI=1S/C20H16N4O9/c25-17-6-7-18(26)22(17)33-19(27)11-16(12-4-2-1-3-5-12)21-20(28)13-8-14(23(29)30)10-15(9-13)24(31)32/h1-10,16,25-26H,11H2,(H,21,28)
InChIKeyIHAWRMWLKRXSDJ-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.23
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate

(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 91397325) has the molecular formula C20H16N4O9 and a molecular weight of 456.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID91397325
Molecular FormulaC20H16N4O9
Molecular Weight456.37 g/mol
Exact Mass456.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)On1c(O)ccc1O
InChIInChI=1S/C20H16N4O9/c25-17-6-7-18(26)22(17)33-19(27)11-16(12-4-2-1-3-5-12)21-20(28)13-8-14(23(29)30)10-15(9-13)24(31)32/h1-10,16,25-26H,11H2,(H,21,28)
InChIKeyIHAWRMWLKRXSDJ-UHFFFAOYSA-N
XLogP2.23
TPSA187.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 98045045
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 2607511
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate (CID 91397325) is (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate is O=C(CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is IHAWRMWLKRXSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O9/c25-17-6-7-18(26)22(17)33-19(27)11-16(12-4-2-1-3-5-12)21-20(28)13-8-14(23(29)30)10-15(9-13)24(31)32/h1-10,16,25-26H,11H2,(H,21,28).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 456.37 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 91397325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).