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

C18H22N2O4 — CID 5459709

IUPACmethyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(C)=O
InChIInChI=1S/C18H22N2O4/c1-13(21)20-15(11-14-7-5-4-6-8-14)9-10-18(20,2)17(23)19-12-16(22)24-3/h4-10,15H,11-12H2,1-3H3,(H,19,23)/t15-,18+/m0/s1
InChIKeySKDXVOLAESEZQL-MAUKXSAKSA-N
MW330.38 g/mol
LogP1.06
Rot. Bonds5

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

methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate (PubChem CID 5459709) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate
PubChem CID5459709
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(C)=O
InChIInChI=1S/C18H22N2O4/c1-13(21)20-15(11-14-7-5-4-6-8-14)9-10-18(20,2)17(23)19-12-16(22)24-3/h4-10,15H,11-12H2,1-3H3,(H,19,23)/t15-,18+/m0/s1
InChIKeySKDXVOLAESEZQL-MAUKXSAKSA-N
XLogP1.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.06
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-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate (CID 5459709) is methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(C)=O.
What is the InChIKey of methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate?
The InChIKey is SKDXVOLAESEZQL-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(21)20-15(11-14-7-5-4-6-8-14)9-10-18(20,2)17(23)19-12-16(22)24-3/h4-10,15H,11-12H2,1-3H3,(H,19,23)/t15-,18+/m0/s1.
What are the key properties of methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate?
methyl 2-[[(2R,5R)-1-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate has a molecular weight of 330.38 g/mol, XLogP of 1.06, 5 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-acetyl-2-benzyl-5-methyl-2H-pyrrole-5-carbonyl]amino]acetate is sourced from PubChem (CID 5459709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).