1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate

C33H41N3O8 — CID 166459287

IUPAC1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CN(CCC(C)(C)[C@@H](C(=O)OCc2ccccc2)N2C(=O)c3ccccc3C2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O8/c1-32(2,3)44-31(41)35-19-18-34(20-25(35)29(39)42-6)17-16-33(4,5)26(30(40)43-21-22-12-8-7-9-13-22)36-27(37)23-14-10-11-15-24(23)28(36)38/h7-15,25-26H,16-21H2,1-6H3/t25-,26-/m1/s1
InChIKeyOJYJABVGIJKAJG-CLJLJLNGSA-N
MW607.70 g/mol
LogP3.91
Rot. Bonds9

About 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate (PubChem CID 166459287) has the molecular formula C33H41N3O8 and a molecular weight of 607.70 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate
PubChem CID166459287
Molecular FormulaC33H41N3O8
Molecular Weight607.70 g/mol
Exact Mass607.29
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CN(CCC(C)(C)[C@@H](C(=O)OCc2ccccc2)N2C(=O)c3ccccc3C2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O8/c1-32(2,3)44-31(41)35-19-18-34(20-25(35)29(39)42-6)17-16-33(4,5)26(30(40)43-21-22-12-8-7-9-13-22)36-27(37)23-14-10-11-15-24(23)28(36)38/h7-15,25-26H,16-21H2,1-6H3/t25-,26-/m1/s1
InChIKeyOJYJABVGIJKAJG-CLJLJLNGSA-N
XLogP3.91
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.70
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate (CID 166459287) is 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate is COC(=O)[C@H]1CN(CCC(C)(C)[C@@H](C(=O)OCc2ccccc2)N2C(=O)c3ccccc3C2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate?
The InChIKey is OJYJABVGIJKAJG-CLJLJLNGSA-N. The full InChI is InChI=1S/C33H41N3O8/c1-32(2,3)44-31(41)35-19-18-34(20-25(35)29(39)42-6)17-16-33(4,5)26(30(40)43-21-22-12-8-7-9-13-22)36-27(37)23-14-10-11-15-24(23)28(36)38/h7-15,25-26H,16-21H2,1-6H3/t25-,26-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate has a molecular weight of 607.70 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate is sourced from PubChem (CID 166459287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).