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-carboxylic acid

C38H50ClN3O6Si — CID 140734303

IUPAC5-[[[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-carboxylic acid
SMILESCN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H50ClN3O6Si/c1-37(2,3)47-36(46)42-31(18-19-32(42)33(27-14-16-30(39)17-15-27)48-49(8,9)38(4,5)6)21-25-10-12-28(13-11-25)34(43)41(7)24-26-20-29(35(44)45)23-40-22-26/h10-17,20,22-23,31-33H,18-19,21,24H2,1-9H3,(H,44,45)/t31-,32+,33+/m0/s1
InChIKeyTVIIWWGHPCSDRE-WIHCDAFUSA-N
MW708.37 g/mol
LogP8.78
Rot. Bonds10

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 140734303) has the molecular formula C38H50ClN3O6Si and a molecular weight of 708.37 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name5-[[[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-carboxylic acid
PubChem CID140734303
Molecular FormulaC38H50ClN3O6Si
Molecular Weight708.37 g/mol
Exact Mass707.32
IUPAC Name5-[[[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-carboxylic acid
SMILESCN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H50ClN3O6Si/c1-37(2,3)47-36(46)42-31(18-19-32(42)33(27-14-16-30(39)17-15-27)48-49(8,9)38(4,5)6)21-25-10-12-28(13-11-25)34(43)41(7)24-26-20-29(35(44)45)23-40-22-26/h10-17,20,22-23,31-33H,18-19,21,24H2,1-9H3,(H,44,45)/t31-,32+,33+/m0/s1
InChIKeyTVIIWWGHPCSDRE-WIHCDAFUSA-N
XLogP8.78
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.37
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 140734303) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(Cl)cc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is TVIIWWGHPCSDRE-WIHCDAFUSA-N. The full InChI is InChI=1S/C38H50ClN3O6Si/c1-37(2,3)47-36(46)42-31(18-19-32(42)33(27-14-16-30(39)17-15-27)48-49(8,9)38(4,5)6)21-25-10-12-28(13-11-25)34(43)41(7)24-26-20-29(35(44)45)23-40-22-26/h10-17,20,22-23,31-33H,18-19,21,24H2,1-9H3,(H,44,45)/t31-,32+,33+/m0/s1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 708.37 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 140734303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).