2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate

C22H30N2O5 — CID 15660983

IUPAC2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
SMILESCC(C)COC(=O)C(=O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H30N2O5/c1-16(2)15-29-22(28)21(27)18-10-7-13-24(18)20(26)12-11-19(25)23(3)14-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3/t18-/m0/s1
InChIKeyDOLWSWFIPAMWCC-SFHVURJKSA-N
MW402.49 g/mol
LogP2.18
Rot. Bonds9

About 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate

2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate (PubChem CID 15660983) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
PubChem CID15660983
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
SMILESCC(C)COC(=O)C(=O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H30N2O5/c1-16(2)15-29-22(28)21(27)18-10-7-13-24(18)20(26)12-11-19(25)23(3)14-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3/t18-/m0/s1
InChIKeyDOLWSWFIPAMWCC-SFHVURJKSA-N
XLogP2.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2S)-1-[4-[(4-chlorophenyl)methyl-methylamino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 15660944
3-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-3-oxopropanoic acid
CID 15660947
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
ethyl 2-oxo-2-[1-(4-oxo-4-phenylbutanoyl)pyrrolidin-2-yl]acetate
CID 54064110
benzyl 2-[(2S)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]pyrrolidin-2-yl]-2-oxoacetate
CID 175709032
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
2-oxo-2-[1-[4-oxo-4-[N-[[4-(trifluoromethyl)phenyl]methyl]anilino]butanoyl]pyrrolidin-2-yl]acetic acid
CID 57126391
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-benzyl-N-methylacetamide;hydrochloride
CID 119927034
1-[3-[methyl(phenylmethoxycarbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 166316891

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate?
The IUPAC name of 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate (CID 15660983) is 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate.
What is the SMILES notation for 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate?
The canonical SMILES for 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate is CC(C)COC(=O)C(=O)[C@@H]1CCCN1C(=O)CCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate?
The InChIKey is DOLWSWFIPAMWCC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-16(2)15-29-22(28)21(27)18-10-7-13-24(18)20(26)12-11-19(25)23(3)14-17-8-5-4-6-9-17/h4-6,8-9,16,18H,7,10-15H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate?
2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate has a molecular weight of 402.49 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(2S)-1-[4-[benzyl(methyl)amino]-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate is sourced from PubChem (CID 15660983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).