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

C35H38ClF6N5O6 — CID 90046691

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

tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (PubChem CID 90046691) has the molecular formula C35H38ClF6N5O6 and a molecular weight of 774.16 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• PubChem CID: 90046691
• Molecular Formula: C35H38ClF6N5O6
• Molecular Weight: 774.16 g/mol
• Exact Mass: 773.24
• IUPAC Name: tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(Cl)cc2)c2cc(F)cc(F)c2)OCC1COC(=O)NCC(F)(F)F
• InChI: InChI=1S/C35H38ClF6N5O6/c1-34(2,3)53-33(50)47-15-25(51-16-24(47)17-52-32(49)45-18-35(40,41)42)8-9-26-27(39)13-44-14-28(26)46-31(48)30(43)29(19-4-6-21(36)7-5-19)20-10-22(37)12-23(38)11-20/h4-7,10-14,24-25,29-30H,8-9,15-18,43H2,1-3H3,(H,45,49)(H,46,48)/t24?,25?,29?,30-/m0/s1
• InChIKey: MJIDGZMYZLKULZ-BIEZIWOZSA-N
• XLogP: 6.48
• TPSA: 145.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.16
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate (CID 90046691) is tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CC(CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(Cl)cc2)c2cc(F)cc(F)c2)OCC1COC(=O)NCC(F)(F)F.

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

The InChIKey is MJIDGZMYZLKULZ-BIEZIWOZSA-N. The full InChI is InChI=1S/C35H38ClF6N5O6/c1-34(2,3)53-33(50)47-15-25(51-16-24(47)17-52-32(49)45-18-35(40,41)42)8-9-26-27(39)13-44-14-28(26)46-31(48)30(43)29(19-4-6-21(36)7-5-19)20-10-22(37)12-23(38)11-20/h4-7,10-14,24-25,29-30H,8-9,15-18,43H2,1-3H3,(H,45,49)(H,46,48)/t24?,25?,29?,30-/m0/s1.

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

tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate has a molecular weight of 774.16 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 90046691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).