methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

C39H52ClN3O6Si — CID 140734366

IUPACmethyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)cc4)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C39H52ClN3O6Si/c1-38(2,3)48-37(46)43-32(19-20-33(43)34(28-15-17-31(40)18-16-28)49-50(9,10)39(4,5)6)22-26-11-13-29(14-12-26)35(44)42(7)25-27-21-30(24-41-23-27)36(45)47-8/h11-18,21,23-24,32-34H,19-20,22,25H2,1-10H3/t32-,33+,34+/m0/s1
InChIKeyZUPHQGKWGFKQPC-LBFZIJHGSA-N
MW722.40 g/mol
LogP8.87
Rot. Bonds10

About methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (PubChem CID 140734366) has the molecular formula C39H52ClN3O6Si and a molecular weight of 722.40 g/mol. Its IUPAC name is methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
PubChem CID140734366
Molecular FormulaC39H52ClN3O6Si
Molecular Weight722.40 g/mol
Exact Mass721.33
IUPAC Namemethyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)cc4)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C39H52ClN3O6Si/c1-38(2,3)48-37(46)43-32(19-20-33(43)34(28-15-17-31(40)18-16-28)49-50(9,10)39(4,5)6)22-26-11-13-29(14-12-26)35(44)42(7)25-27-21-30(24-41-23-27)36(45)47-8/h11-18,21,23-24,32-34H,19-20,22,25H2,1-10H3/t32-,33+,34+/m0/s1
InChIKeyZUPHQGKWGFKQPC-LBFZIJHGSA-N
XLogP8.87
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.40
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (CID 140734366) is methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)cc4)N3C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
The InChIKey is ZUPHQGKWGFKQPC-LBFZIJHGSA-N. The full InChI is InChI=1S/C39H52ClN3O6Si/c1-38(2,3)48-37(46)43-32(19-20-33(43)34(28-15-17-31(40)18-16-28)49-50(9,10)39(4,5)6)22-26-11-13-29(14-12-26)35(44)42(7)25-27-21-30(24-41-23-27)36(45)47-8/h11-18,21,23-24,32-34H,19-20,22,25H2,1-10H3/t32-,33+,34+/m0/s1.
What are the key properties of methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate has a molecular weight of 722.40 g/mol, XLogP of 8.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 140734366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).