methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate

C24H30N2O4 — CID 11090885

IUPACmethyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1CCN([C@@H](Cc2ccccc2)C(=O)OC)CC1
InChIInChI=1S/C24H30N2O4/c1-29-23(27)21(17-19-9-5-3-6-10-19)25-13-15-26(16-14-25)22(24(28)30-2)18-20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyLQRSOTSNCQXDKB-VXKWHMMOSA-N
MW410.51 g/mol
LogP2.17
Rot. Bonds8

About methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate

methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate (PubChem CID 11090885) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
PubChem CID11090885
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N1CCN([C@@H](Cc2ccccc2)C(=O)OC)CC1
InChIInChI=1S/C24H30N2O4/c1-29-23(27)21(17-19-9-5-3-6-10-19)25-13-15-26(16-14-25)22(24(28)30-2)18-20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyLQRSOTSNCQXDKB-VXKWHMMOSA-N
XLogP2.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate (CID 11090885) is methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N1CCN([C@@H](Cc2ccccc2)C(=O)OC)CC1.
What is the InChIKey of methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate?
The InChIKey is LQRSOTSNCQXDKB-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-29-23(27)21(17-19-9-5-3-6-10-19)25-13-15-26(16-14-25)22(24(28)30-2)18-20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate?
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate has a molecular weight of 410.51 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 11090885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).