tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

C38H42ClF4N5O10 — CID 86726382

About tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (PubChem CID 86726382) has the molecular formula C38H42ClF4N5O10 and a molecular weight of 840.22 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• PubChem CID: 86726382
• Molecular Formula: C38H42ClF4N5O10
• Molecular Weight: 840.22 g/mol
• Exact Mass: 839.26
• IUPAC Name: tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H42ClF4N5O10/c1-37(2,3)58-36(52)48-16-25(54-17-24(48)18-55-34(50)45-19-38(41,42)43)10-11-26-27(40)14-44-15-28(26)46-33(49)32(47-35(51)53-4)31(21-5-8-23(39)9-6-21)22-7-12-29-30(13-22)57-20-56-29/h5-9,12-15,24-25,31-32H,10-11,16-20H2,1-4H3,(H,45,50)(H,46,49)(H,47,51)/t24-,25+,31-,32-/m0/s1
• InChIKey: MHBJOIRZYWYIHZ-GLGRRZRYSA-N
• XLogP: 6.32
• TPSA: 175.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.22
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (CID 86726382) is tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

The InChIKey is MHBJOIRZYWYIHZ-GLGRRZRYSA-N. The full InChI is InChI=1S/C38H42ClF4N5O10/c1-37(2,3)58-36(52)48-16-25(54-17-24(48)18-55-34(50)45-19-38(41,42)43)10-11-26-27(40)14-44-15-28(26)46-33(49)32(47-35(51)53-4)31(21-5-8-23(39)9-6-21)22-7-12-29-30(13-22)57-20-56-29/h5-9,12-15,24-25,31-32H,10-11,16-20H2,1-4H3,(H,45,50)(H,46,49)(H,47,51)/t24-,25+,31-,32-/m0/s1.

What are the key properties of tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate?

tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate has a molecular weight of 840.22 g/mol, XLogP of 6.32, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[2-[3-[[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 86726382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).