ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate

C30H38N2O6 — CID 10918388

IUPACethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@H](C)N([C@@H](CCc2ccccc2)C(=O)OCC)C(=O)[C@@H]1C
InChIInChI=1S/C30H38N2O6/c1-5-37-29(35)25(19-17-23-13-9-7-10-14-23)31-21(3)28(34)32(22(4)27(31)33)26(30(36)38-6-2)20-18-24-15-11-8-12-16-24/h7-16,21-22,25-26H,5-6,17-20H2,1-4H3/t21-,22-,25-,26-/m0/s1
InChIKeyBLHLSUZTSWUTKV-JPMIEVGJSA-N
MW522.64 g/mol
LogP3.56
Rot. Bonds12

About ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate

ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate (PubChem CID 10918388) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate
PubChem CID10918388
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Nameethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@H](C)N([C@@H](CCc2ccccc2)C(=O)OCC)C(=O)[C@@H]1C
InChIInChI=1S/C30H38N2O6/c1-5-37-29(35)25(19-17-23-13-9-7-10-14-23)31-21(3)28(34)32(22(4)27(31)33)26(30(36)38-6-2)20-18-24-15-11-8-12-16-24/h7-16,21-22,25-26H,5-6,17-20H2,1-4H3/t21-,22-,25-,26-/m0/s1
InChIKeyBLHLSUZTSWUTKV-JPMIEVGJSA-N
XLogP3.56
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate (CID 10918388) is ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@H](C)N([C@@H](CCc2ccccc2)C(=O)OCC)C(=O)[C@@H]1C.
What is the InChIKey of ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate?
The InChIKey is BLHLSUZTSWUTKV-JPMIEVGJSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-5-37-29(35)25(19-17-23-13-9-7-10-14-23)31-21(3)28(34)32(22(4)27(31)33)26(30(36)38-6-2)20-18-24-15-11-8-12-16-24/h7-16,21-22,25-26H,5-6,17-20H2,1-4H3/t21-,22-,25-,26-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate?
ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate has a molecular weight of 522.64 g/mol, XLogP of 3.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate is sourced from PubChem (CID 10918388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).