ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C22H32N2O5 — CID 11384161

IUPACethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC
InChIInChI=1S/C22H32N2O5/c1-4-28-21(26)18(14-13-17-10-7-6-8-11-17)23-16(3)20(25)24-15-9-12-19(24)22(27)29-5-2/h6-8,10-11,16,18-19,23H,4-5,9,12-15H2,1-3H3/t16-,18-,19-/m0/s1
InChIKeyNNTZCVNBFRUGPA-WDSOQIARSA-N
MW404.51 g/mol
LogP2.08
Rot. Bonds10

About ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 11384161) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID11384161
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nameethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC
InChIInChI=1S/C22H32N2O5/c1-4-28-21(26)18(14-13-17-10-7-6-8-11-17)23-16(3)20(25)24-15-9-12-19(24)22(27)29-5-2/h6-8,10-11,16,18-19,23H,4-5,9,12-15H2,1-3H3/t16-,18-,19-/m0/s1
InChIKeyNNTZCVNBFRUGPA-WDSOQIARSA-N
XLogP2.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 11384161) is ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NNTZCVNBFRUGPA-WDSOQIARSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-4-28-21(26)18(14-13-17-10-7-6-8-11-17)23-16(3)20(25)24-15-9-12-19(24)22(27)29-5-2/h6-8,10-11,16,18-19,23H,4-5,9,12-15H2,1-3H3/t16-,18-,19-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11384161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).