1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate

C35H61N3O12Si — CID 24813641

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H](C[C@H]1CC[C@](C(=O)OC)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C)NC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C35H61N3O12Si/c1-32(2,3)49-30(43)37-23(21-24(27(40)45-7)36-29(42)47-19-20-51(9,10)11)15-18-35(37,28(41)46-8)26(39)25-22-48-34(16-13-12-14-17-34)38(25)31(44)50-33(4,5)6/h23-26,39H,12-22H2,1-11H3,(H,36,42)/t23-,24+,25+,26+,35-/m1/s1
InChIKeySBXQPVBKPIUYBL-RRMACHRJSA-N
MW743.97 g/mol
LogP4.95
Rot. Bonds10

About 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 24813641) has the molecular formula C35H61N3O12Si and a molecular weight of 743.97 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate
PubChem CID24813641
Molecular FormulaC35H61N3O12Si
Molecular Weight743.97 g/mol
Exact Mass743.40
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H](C[C@H]1CC[C@](C(=O)OC)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C)NC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C35H61N3O12Si/c1-32(2,3)49-30(43)37-23(21-24(27(40)45-7)36-29(42)47-19-20-51(9,10)11)15-18-35(37,28(41)46-8)26(39)25-22-48-34(16-13-12-14-17-34)38(25)31(44)50-33(4,5)6/h23-26,39H,12-22H2,1-11H3,(H,36,42)/t23-,24+,25+,26+,35-/m1/s1
InChIKeySBXQPVBKPIUYBL-RRMACHRJSA-N
XLogP4.95
TPSA179.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.97
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,5R)-5-formyl-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 24813499
1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 24813139
1-O-tert-butyl 2-O-methyl (2R,5R)-5-[(2S)-1-bromo-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 101842442

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate (CID 24813641) is 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H](C[C@H]1CC[C@](C(=O)OC)([C@@H](O)[C@@H]2COC3(CCCCC3)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C)NC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is SBXQPVBKPIUYBL-RRMACHRJSA-N. The full InChI is InChI=1S/C35H61N3O12Si/c1-32(2,3)49-30(43)37-23(21-24(27(40)45-7)36-29(42)47-19-20-51(9,10)11)15-18-35(37,28(41)46-8)26(39)25-22-48-34(16-13-12-14-17-34)38(25)31(44)50-33(4,5)6/h23-26,39H,12-22H2,1-11H3,(H,36,42)/t23-,24+,25+,26+,35-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 743.97 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-2-[(S)-hydroxy-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-4-azaspiro[4.5]decan-3-yl]methyl]-5-[(2S)-3-methoxy-3-oxo-2-(2-trimethylsilylethoxycarbonylamino)propyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 24813641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).