tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate

C38H49F2N3O6Si — CID 68558510

IUPACtert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2ccccc2)C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C38H49F2N3O6Si/c1-36(2,3)48-35(46)43-23-38(47,27-15-10-9-11-16-27)22-31(43)32(49-50(7,8)37(4,5)6)30(19-24-17-28(39)21-29(40)18-24)42-34(45)26-14-12-13-25(20-26)33(41)44/h9-18,20-21,30-32,47H,19,22-23H2,1-8H3,(H2,41,44)(H,42,45)/t30-,31+,32-,38?/m0/s1
InChIKeyWFJLPYBTEMLZTM-KSKWXQNLSA-N
MW709.91 g/mol
LogP6.69
Rot. Bonds10

About tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate (PubChem CID 68558510) has the molecular formula C38H49F2N3O6Si and a molecular weight of 709.91 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate
PubChem CID68558510
Molecular FormulaC38H49F2N3O6Si
Molecular Weight709.91 g/mol
Exact Mass709.34
IUPAC Nametert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2ccccc2)C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C38H49F2N3O6Si/c1-36(2,3)48-35(46)43-23-38(47,27-15-10-9-11-16-27)22-31(43)32(49-50(7,8)37(4,5)6)30(19-24-17-28(39)21-29(40)18-24)42-34(45)26-14-12-13-25(20-26)33(41)44/h9-18,20-21,30-32,47H,19,22-23H2,1-8H3,(H2,41,44)(H,42,45)/t30-,31+,32-,38?/m0/s1
InChIKeyWFJLPYBTEMLZTM-KSKWXQNLSA-N
XLogP6.69
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate (CID 68558510) is tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2ccccc2)C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is WFJLPYBTEMLZTM-KSKWXQNLSA-N. The full InChI is InChI=1S/C38H49F2N3O6Si/c1-36(2,3)48-35(46)43-23-38(47,27-15-10-9-11-16-27)22-31(43)32(49-50(7,8)37(4,5)6)30(19-24-17-28(39)21-29(40)18-24)42-34(45)26-14-12-13-25(20-26)33(41)44/h9-18,20-21,30-32,47H,19,22-23H2,1-8H3,(H2,41,44)(H,42,45)/t30-,31+,32-,38?/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 709.91 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3-carbamoylbenzoyl)amino]-3-(3,5-difluorophenyl)propyl]-4-hydroxy-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68558510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).