tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate

C36H49FN4O7 — CID 58726399

IUPACtert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1F)C(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C36H49FN4O7/c1-6-36(5,40-30(42)27(38)19-12-13-22-47-32(44)24-15-8-7-9-16-24)34(46)39-28(23-25-17-10-11-18-26(25)37)31(43)41-21-14-20-29(41)33(45)48-35(2,3)4/h7-11,15-18,27-29H,6,12-14,19-23,38H2,1-5H3,(H,39,46)(H,40,42)/t27-,28-,29+,36-/m0/s1
InChIKeyYLVAUBFWXCRWDS-BSTLIVNGSA-N
MW668.81 g/mol
LogP3.83
Rot. Bonds15

About tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726399) has the molecular formula C36H49FN4O7 and a molecular weight of 668.81 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID58726399
Molecular FormulaC36H49FN4O7
Molecular Weight668.81 g/mol
Exact Mass668.36
IUPAC Nametert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1F)C(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C36H49FN4O7/c1-6-36(5,40-30(42)27(38)19-12-13-22-47-32(44)24-15-8-7-9-16-24)34(46)39-28(23-25-17-10-11-18-26(25)37)31(43)41-21-14-20-29(41)33(45)48-35(2,3)4/h7-11,15-18,27-29H,6,12-14,19-23,38H2,1-5H3,(H,39,46)(H,40,42)/t27-,28-,29+,36-/m0/s1
InChIKeyYLVAUBFWXCRWDS-BSTLIVNGSA-N
XLogP3.83
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.81
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate (CID 58726399) is tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate is CC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1F)C(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is YLVAUBFWXCRWDS-BSTLIVNGSA-N. The full InChI is InChI=1S/C36H49FN4O7/c1-6-36(5,40-30(42)27(38)19-12-13-22-47-32(44)24-15-8-7-9-16-24)34(46)39-28(23-25-17-10-11-18-26(25)37)31(43)41-21-14-20-29(41)33(45)48-35(2,3)4/h7-11,15-18,27-29H,6,12-14,19-23,38H2,1-5H3,(H,39,46)(H,40,42)/t27-,28-,29+,36-/m0/s1.
What are the key properties of tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 668.81 g/mol, XLogP of 3.83, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).