methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate

C23H24N2O4 — CID 5459730

IUPACmethyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c1ccccc1
InChIInChI=1S/C23H24N2O4/c1-17-13-14-23(15-18-9-5-3-6-10-18,22(28)24-16-20(26)29-2)25(17)21(27)19-11-7-4-8-12-19/h3-14,17H,15-16H2,1-2H3,(H,24,28)/t17-,23+/m1/s1
InChIKeyOGKJGWHKQSARFQ-HXOBKFHXSA-N
MW392.46 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate

methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate (PubChem CID 5459730) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate
PubChem CID5459730
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c1ccccc1
InChIInChI=1S/C23H24N2O4/c1-17-13-14-23(15-18-9-5-3-6-10-18,22(28)24-16-20(26)29-2)25(17)21(27)19-11-7-4-8-12-19/h3-14,17H,15-16H2,1-2H3,(H,24,28)/t17-,23+/m1/s1
InChIKeyOGKJGWHKQSARFQ-HXOBKFHXSA-N
XLogP2.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate (CID 5459730) is methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate?
The InChIKey is OGKJGWHKQSARFQ-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-17-13-14-23(15-18-9-5-3-6-10-18,22(28)24-16-20(26)29-2)25(17)21(27)19-11-7-4-8-12-19/h3-14,17H,15-16H2,1-2H3,(H,24,28)/t17-,23+/m1/s1.
What are the key properties of methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate?
methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate has a molecular weight of 392.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate is sourced from PubChem (CID 5459730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).