methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate

C29H37NO5 — CID 11730506

IUPACmethyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)C)[C@H](c2ccccc2)N1C(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H37NO5/c1-19(2)23-16-25(29(33)34-5)30(27(23)22-14-10-7-11-15-22)28(32)24(20(3)4)17-26(31)35-18-21-12-8-6-9-13-21/h6-15,19-20,23-25,27H,16-18H2,1-5H3/t23-,24-,25-,27-/m0/s1
InChIKeyWDWBYBIYQFJNDO-XLXZRNDBSA-N
MW479.62 g/mol
LogP5.18
Rot. Bonds9

About methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 11730506) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID11730506
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Namemethyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)C)[C@H](c2ccccc2)N1C(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H37NO5/c1-19(2)23-16-25(29(33)34-5)30(27(23)22-14-10-7-11-15-22)28(32)24(20(3)4)17-26(31)35-18-21-12-8-6-9-13-21/h6-15,19-20,23-25,27H,16-18H2,1-5H3/t23-,24-,25-,27-/m0/s1
InChIKeyWDWBYBIYQFJNDO-XLXZRNDBSA-N
XLogP5.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate (CID 11730506) is methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C(C)C)[C@H](c2ccccc2)N1C(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is WDWBYBIYQFJNDO-XLXZRNDBSA-N. The full InChI is InChI=1S/C29H37NO5/c1-19(2)23-16-25(29(33)34-5)30(27(23)22-14-10-7-11-15-22)28(32)24(20(3)4)17-26(31)35-18-21-12-8-6-9-13-21/h6-15,19-20,23-25,27H,16-18H2,1-5H3/t23-,24-,25-,27-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-1-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]-5-phenyl-4-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11730506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).