1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate

C25H34N2O7 — CID 161271399

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](CCCC(=O)NCC(=O)Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O7/c1-5-33-23(31)20-15-18(22(30)27(20)24(32)34-25(2,3)4)12-9-13-21(29)26-16-19(28)14-17-10-7-6-8-11-17/h6-8,10-11,18,20H,5,9,12-16H2,1-4H3,(H,26,29)/t18-,20+/m1/s1
InChIKeyVDWCYOLWCVTKEA-QUCCMNQESA-N
MW474.55 g/mol
LogP2.80
Rot. Bonds10

About 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 161271399) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate
PubChem CID161271399
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](CCCC(=O)NCC(=O)Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O7/c1-5-33-23(31)20-15-18(22(30)27(20)24(32)34-25(2,3)4)12-9-13-21(29)26-16-19(28)14-17-10-7-6-8-11-17/h6-8,10-11,18,20H,5,9,12-16H2,1-4H3,(H,26,29)/t18-,20+/m1/s1
InChIKeyVDWCYOLWCVTKEA-QUCCMNQESA-N
XLogP2.80
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 5287394
1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 89180544
1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 11133646
1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 10959394
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-but-2-ynyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793581
1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate
CID 10452806
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 150681738
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate (CID 161271399) is 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H](CCCC(=O)NCC(=O)Cc2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is VDWCYOLWCVTKEA-QUCCMNQESA-N. The full InChI is InChI=1S/C25H34N2O7/c1-5-33-23(31)20-15-18(22(30)27(20)24(32)34-25(2,3)4)12-9-13-21(29)26-16-19(28)14-17-10-7-6-8-11-17/h6-8,10-11,18,20H,5,9,12-16H2,1-4H3,(H,26,29)/t18-,20+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 474.55 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 161271399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).