tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

C35H39ClF5N5O6 — CID 86726365

About tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (PubChem CID 86726365) has the molecular formula C35H39ClF5N5O6 and a molecular weight of 756.17 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• PubChem CID: 86726365
• Molecular Formula: C35H39ClF5N5O6
• Molecular Weight: 756.17 g/mol
• Exact Mass: 755.25
• IUPAC Name: tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cccc(Cl)c2)OC[C@@H]1COC(=O)NCC(F)(F)F
• InChI: InChI=1S/C35H39ClF5N5O6/c1-34(2,3)52-33(49)46-16-25(50-17-24(46)18-51-32(48)44-19-35(39,40)41)11-12-26-27(38)14-43-15-28(26)45-31(47)30(42)29(20-7-9-23(37)10-8-20)21-5-4-6-22(36)13-21/h4-10,13-15,24-25,29-30H,11-12,16-19,42H2,1-3H3,(H,44,48)(H,45,47)/t24-,25-,29?,30+/m1/s1
• InChIKey: BXAFEVKHDZKYDD-FXCTWSPVSA-N
• XLogP: 6.34
• TPSA: 145.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.17
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (CID 86726365) is tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cccc(Cl)c2)OC[C@@H]1COC(=O)NCC(F)(F)F.

What is the InChIKey of tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The InChIKey is BXAFEVKHDZKYDD-FXCTWSPVSA-N. The full InChI is InChI=1S/C35H39ClF5N5O6/c1-34(2,3)52-33(49)46-16-25(50-17-24(46)18-51-32(48)44-19-35(39,40)41)11-12-26-27(38)14-43-15-28(26)45-31(47)30(42)29(20-7-9-23(37)10-8-20)21-5-4-6-22(36)13-21/h4-10,13-15,24-25,29-30H,11-12,16-19,42H2,1-3H3,(H,44,48)(H,45,47)/t24-,25-,29?,30+/m1/s1.

What are the key properties of tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate has a molecular weight of 756.17 g/mol, XLogP of 6.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 86726365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).