benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate

C38H38N2O6 — CID 12854279

IUPACbenzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C38H38N2O6/c41-35(22-23-36(42)40-24-10-17-34(40)38(44)46-27-30-13-6-2-7-14-30)33(39-37(43)31-15-8-3-9-16-31)25-28-18-20-32(21-19-28)45-26-29-11-4-1-5-12-29/h1-9,11-16,18-21,33-34H,10,17,22-27H2,(H,39,43)/t33?,34-/m0/s1
InChIKeyLIJZWEBJPLIHNV-DNKZHYAASA-N
MW618.73 g/mol
LogP5.69
Rot. Bonds14

About benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 12854279) has the molecular formula C38H38N2O6 and a molecular weight of 618.73 g/mol. Its IUPAC name is benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate
PubChem CID12854279
Molecular FormulaC38H38N2O6
Molecular Weight618.73 g/mol
Exact Mass618.27
IUPAC Namebenzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C38H38N2O6/c41-35(22-23-36(42)40-24-10-17-34(40)38(44)46-27-30-13-6-2-7-14-30)33(39-37(43)31-15-8-3-9-16-31)25-28-18-20-32(21-19-28)45-26-29-11-4-1-5-12-29/h1-9,11-16,18-21,33-34H,10,17,22-27H2,(H,39,43)/t33?,34-/m0/s1
InChIKeyLIJZWEBJPLIHNV-DNKZHYAASA-N
XLogP5.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 138550308
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CID 3247280
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CID 11165830
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CID 44279016
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CID 44279069
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate (CID 12854279) is benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is LIJZWEBJPLIHNV-DNKZHYAASA-N. The full InChI is InChI=1S/C38H38N2O6/c41-35(22-23-36(42)40-24-10-17-34(40)38(44)46-27-30-13-6-2-7-14-30)33(39-37(43)31-15-8-3-9-16-31)25-28-18-20-32(21-19-28)45-26-29-11-4-1-5-12-29/h1-9,11-16,18-21,33-34H,10,17,22-27H2,(H,39,43)/t33?,34-/m0/s1.
What are the key properties of benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 618.73 g/mol, XLogP of 5.69, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[5-benzamido-4-oxo-6-(4-phenylmethoxyphenyl)hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 12854279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).