4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate

C40H46N2O12 — CID 58498916

IUPAC4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc3cc(C(=O)COC(=O)[C@@H]4COCCN4C(=O)OC(C)(C)C)ccc3c2)cc1
InChIInChI=1S/C40H46N2O12/c1-39(2,3)53-37(47)41-15-17-49-21-31(41)35(45)51-23-33(43)26-9-7-25(8-10-26)27-11-12-29-20-30(14-13-28(29)19-27)34(44)24-52-36(46)32-22-50-18-16-42(32)38(48)54-40(4,5)6/h7-14,19-20,31-32H,15-18,21-24H2,1-6H3/t31-,32-/m0/s1
InChIKeyXGVKXCOQLXAGNW-ACHIHNKUSA-N
MW746.81 g/mol
LogP5.23
Rot. Bonds9

About 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate

4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate (PubChem CID 58498916) has the molecular formula C40H46N2O12 and a molecular weight of 746.81 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate
PubChem CID58498916
Molecular FormulaC40H46N2O12
Molecular Weight746.81 g/mol
Exact Mass746.31
IUPAC Name4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc3cc(C(=O)COC(=O)[C@@H]4COCCN4C(=O)OC(C)(C)C)ccc3c2)cc1
InChIInChI=1S/C40H46N2O12/c1-39(2,3)53-37(47)41-15-17-49-21-31(41)35(45)51-23-33(43)26-9-7-25(8-10-26)27-11-12-29-20-30(14-13-28(29)19-27)34(44)24-52-36(46)32-22-50-18-16-42(32)38(48)54-40(4,5)6/h7-14,19-20,31-32H,15-18,21-24H2,1-6H3/t31-,32-/m0/s1
InChIKeyXGVKXCOQLXAGNW-ACHIHNKUSA-N
XLogP5.23
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.81
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822
1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 67991444
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 70663968
1-O-tert-butyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] piperidine-1,4-dicarboxylate
CID 8923898
1-O-tert-butyl 2-O-[2-[6-[4-[2-[(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]quinolin-2-yl]-2-oxoethyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 66982168
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
tert-butyl 3-(3,5-difluorobenzoyl)morpholine-4-carboxylate
CID 103553945
2-O-[2-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-oxoethyl] 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 91271855

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate (CID 58498916) is 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc3cc(C(=O)COC(=O)[C@@H]4COCCN4C(=O)OC(C)(C)C)ccc3c2)cc1.
What is the InChIKey of 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate?
The InChIKey is XGVKXCOQLXAGNW-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H46N2O12/c1-39(2,3)53-37(47)41-15-17-49-21-31(41)35(45)51-23-33(43)26-9-7-25(8-10-26)27-11-12-29-20-30(14-13-28(29)19-27)34(44)24-52-36(46)32-22-50-18-16-42(32)38(48)54-40(4,5)6/h7-14,19-20,31-32H,15-18,21-24H2,1-6H3/t31-,32-/m0/s1.
What are the key properties of 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate?
4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate has a molecular weight of 746.81 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate is sourced from PubChem (CID 58498916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).