tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate

C31H49NO7 — CID 170255328

IUPACtert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate
SMILESCC[C@H](C)[C@H](CC(=O)OC(C)(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C31H49NO7/c1-9-21(2)24(18-28(34)39-31(4,5)6)26(36-7)19-27(33)32-17-13-16-25(32)29(37-8)22(3)30(35)38-20-23-14-11-10-12-15-23/h10-12,14-15,21-22,24-26,29H,9,13,16-20H2,1-8H3/t21-,22+,24-,25-,26+,29+/m0/s1
InChIKeyYTGJNLRMBWPJIV-XZZHPDQKSA-N
MW547.73 g/mol
LogP5.17
Rot. Bonds14

About tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate

tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate (PubChem CID 170255328) has the molecular formula C31H49NO7 and a molecular weight of 547.73 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate
PubChem CID170255328
Molecular FormulaC31H49NO7
Molecular Weight547.73 g/mol
Exact Mass547.35
IUPAC Nametert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate
SMILESCC[C@H](C)[C@H](CC(=O)OC(C)(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C31H49NO7/c1-9-21(2)24(18-28(34)39-31(4,5)6)26(36-7)19-27(33)32-17-13-16-25(32)29(37-8)22(3)30(35)38-20-23-14-11-10-12-15-23/h10-12,14-15,21-22,24-26,29H,9,13,16-20H2,1-8H3/t21-,22+,24-,25-,26+,29+/m0/s1
InChIKeyYTGJNLRMBWPJIV-XZZHPDQKSA-N
XLogP5.17
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate?
The IUPAC name of tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate (CID 170255328) is tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate is CC[C@H](C)[C@H](CC(=O)OC(C)(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OCc1ccccc1)OC.
What is the InChIKey of tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate?
The InChIKey is YTGJNLRMBWPJIV-XZZHPDQKSA-N. The full InChI is InChI=1S/C31H49NO7/c1-9-21(2)24(18-28(34)39-31(4,5)6)26(36-7)19-27(33)32-17-13-16-25(32)29(37-8)22(3)30(35)38-20-23-14-11-10-12-15-23/h10-12,14-15,21-22,24-26,29H,9,13,16-20H2,1-8H3/t21-,22+,24-,25-,26+,29+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate?
tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate has a molecular weight of 547.73 g/mol, XLogP of 5.17, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 170255328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).