1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate

C32H48N4O10 — CID 102292701

IUPAC1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC/C=C/CN1CC(=O)N(C/C=C/COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C32H48N4O10/c1-31(2,3)45-29(41)35-17-11-13-23(35)27(39)43-19-9-7-15-33-21-26(38)34(22-25(33)37)16-8-10-20-44-28(40)24-14-12-18-36(24)30(42)46-32(4,5)6/h7-10,23-24H,11-22H2,1-6H3/b9-7+,10-8+/t23-,24-/m0/s1
InChIKeyCGMAEYICFOFEON-WDGFFIMDSA-N
MW648.75 g/mol
LogP2.65
Rot. Bonds10

About 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 102292701) has the molecular formula C32H48N4O10 and a molecular weight of 648.75 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID102292701
Molecular FormulaC32H48N4O10
Molecular Weight648.75 g/mol
Exact Mass648.34
IUPAC Name1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC/C=C/CN1CC(=O)N(C/C=C/COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C32H48N4O10/c1-31(2,3)45-29(41)35-17-11-13-23(35)27(39)43-19-9-7-15-33-21-26(38)34(22-25(33)37)16-8-10-20-44-28(40)24-14-12-18-36(24)30(42)46-32(4,5)6/h7-10,23-24H,11-22H2,1-6H3/b9-7+,10-8+/t23-,24-/m0/s1
InChIKeyCGMAEYICFOFEON-WDGFFIMDSA-N
XLogP2.65
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.75
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

2-O-[(E)-but-2-enyl] 1-O-tert-butyl (2S)-piperidine-1,2-dicarboxylate
CID 176691417
CID 155769942
CID 155769942
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
hydroxy-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyethyl]-oxophosphanium
CID 21305756
1-O-tert-butyl 2-O-(4-nitrooxybutyl) pyrrolidine-1,2-dicarboxylate
CID 59287822
1-O-tert-butyl 2-O-(4-nitrooxybutyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099367
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate
CID 58492876
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 102292701) is 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OC/C=C/CN1CC(=O)N(C/C=C/COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is CGMAEYICFOFEON-WDGFFIMDSA-N. The full InChI is InChI=1S/C32H48N4O10/c1-31(2,3)45-29(41)35-17-11-13-23(35)27(39)43-19-9-7-15-33-21-26(38)34(22-25(33)37)16-8-10-20-44-28(40)24-14-12-18-36(24)30(42)46-32(4,5)6/h7-10,23-24H,11-22H2,1-6H3/b9-7+,10-8+/t23-,24-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 648.75 g/mol, XLogP of 2.65, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102292701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).