methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate

C28H30N2O10 — CID 11215029

IUPACmethyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)N(CC(=O)OCc2ccccc2)[C@@H](CC(=O)OC)C(=O)N1CC(=O)OCc1ccccc1
InChIInChI=1S/C28H30N2O10/c1-37-23(31)13-21-27(35)30(16-26(34)40-18-20-11-7-4-8-12-20)22(14-24(32)38-2)28(36)29(21)15-25(33)39-17-19-9-5-3-6-10-19/h3-12,21-22H,13-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyOCFHYFRNPGRMQO-VXKWHMMOSA-N
MW554.55 g/mol
LogP1.01
Rot. Bonds12

About methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate

methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate (PubChem CID 11215029) has the molecular formula C28H30N2O10 and a molecular weight of 554.55 g/mol. Its IUPAC name is methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
PubChem CID11215029
Molecular FormulaC28H30N2O10
Molecular Weight554.55 g/mol
Exact Mass554.19
IUPAC Namemethyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)N(CC(=O)OCc2ccccc2)[C@@H](CC(=O)OC)C(=O)N1CC(=O)OCc1ccccc1
InChIInChI=1S/C28H30N2O10/c1-37-23(31)13-21-27(35)30(16-26(34)40-18-20-11-7-4-8-12-20)22(14-24(32)38-2)28(36)29(21)15-25(33)39-17-19-9-5-3-6-10-19/h3-12,21-22H,13-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyOCFHYFRNPGRMQO-VXKWHMMOSA-N
XLogP1.01
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate with MolForge

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Related Compounds

benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate
CID 57311579
benzyl 2-(2-methoxy-2-oxoethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxo-2H-pyrazine-1-carboxylate
CID 22013809
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 2-[[2-(3,6-dimethyl-2-oxopiperazin-1-yl)acetyl]amino]acetate
CID 91343931
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate
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benzyl 2-methylsulfanylacetate
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methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate
CID 170111326
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
methyl 2-[(2R)-1-benzyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetate
CID 86593353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate (CID 11215029) is methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)N(CC(=O)OCc2ccccc2)[C@@H](CC(=O)OC)C(=O)N1CC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate?
The InChIKey is OCFHYFRNPGRMQO-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H30N2O10/c1-37-23(31)13-21-27(35)30(16-26(34)40-18-20-11-7-4-8-12-20)22(14-24(32)38-2)28(36)29(21)15-25(33)39-17-19-9-5-3-6-10-19/h3-12,21-22H,13-18H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate?
methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate has a molecular weight of 554.55 g/mol, XLogP of 1.01, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 11215029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).