tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate

C30H44N2O8 — CID 159993094

IUPACtert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC(=O)c2cccc(C(=O)C[C@H]3C[C@@H](CO)N(C(=O)OC(C)(C)C)C3)c2)C[C@H]1CO
InChIInChI=1S/C30H44N2O8/c1-29(2,3)39-27(37)31-15-19(10-23(31)17-33)12-25(35)21-8-7-9-22(14-21)26(36)13-20-11-24(18-34)32(16-20)28(38)40-30(4,5)6/h7-9,14,19-20,23-24,33-34H,10-13,15-18H2,1-6H3/t19-,20-,23+,24+/m1/s1
InChIKeyOHESSRMTUSVLKG-CHOVIJNXSA-N
MW560.69 g/mol
LogP4.07
Rot. Bonds8

About tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 159993094) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID159993094
Molecular FormulaC30H44N2O8
Molecular Weight560.69 g/mol
Exact Mass560.31
IUPAC Nametert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC(=O)c2cccc(C(=O)C[C@H]3C[C@@H](CO)N(C(=O)OC(C)(C)C)C3)c2)C[C@H]1CO
InChIInChI=1S/C30H44N2O8/c1-29(2,3)39-27(37)31-15-19(10-23(31)17-33)12-25(35)21-8-7-9-22(14-21)26(36)13-20-11-24(18-34)32(16-20)28(38)40-30(4,5)6/h7-9,14,19-20,23-24,33-34H,10-13,15-18H2,1-6H3/t19-,20-,23+,24+/m1/s1
InChIKeyOHESSRMTUSVLKG-CHOVIJNXSA-N
XLogP4.07
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-(hydroxymethyl)-4-propylpyrrolidine-1-carboxylate
CID 11085987
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 161191437
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
tert-butyl (2S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66733511
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 159993094) is tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CC(=O)c2cccc(C(=O)C[C@H]3C[C@@H](CO)N(C(=O)OC(C)(C)C)C3)c2)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is OHESSRMTUSVLKG-CHOVIJNXSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-29(2,3)39-27(37)31-15-19(10-23(31)17-33)12-25(35)21-8-7-9-22(14-21)26(36)13-20-11-24(18-34)32(16-20)28(38)40-30(4,5)6/h7-9,14,19-20,23-24,33-34H,10-13,15-18H2,1-6H3/t19-,20-,23+,24+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159993094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).