tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

C32H37F2N3O5 — CID 118189582

About tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (PubChem CID 118189582) has the molecular formula C32H37F2N3O5 and a molecular weight of 581.66 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
• PubChem CID: 118189582
• Molecular Formula: C32H37F2N3O5
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.27
• IUPAC Name: tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)C[C@H](c2ccccc2)c2ccc(F)cc2)OC[C@H]1CO
• InChI: InChI=1S/C32H37F2N3O5/c1-32(2,3)42-31(40)37-18-25(41-20-24(37)19-38)13-14-26-28(34)16-35-17-29(26)36-30(39)15-27(21-7-5-4-6-8-21)22-9-11-23(33)12-10-22/h4-12,16-17,24-25,27,38H,13-15,18-20H2,1-3H3,(H,36,39)/t24-,25-,27-/m1/s1
• InChIKey: DXAFWEOKDCXNLX-RGSZASNESA-N
• XLogP: 5.45
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (CID 118189582) is tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCc2c(F)cncc2NC(=O)C[C@H](c2ccccc2)c2ccc(F)cc2)OC[C@H]1CO.

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

The InChIKey is DXAFWEOKDCXNLX-RGSZASNESA-N. The full InChI is InChI=1S/C32H37F2N3O5/c1-32(2,3)42-31(40)37-18-25(41-20-24(37)19-38)13-14-26-28(34)16-35-17-29(26)36-30(39)15-27(21-7-5-4-6-8-21)22-9-11-23(33)12-10-22/h4-12,16-17,24-25,27,38H,13-15,18-20H2,1-3H3,(H,36,39)/t24-,25-,27-/m1/s1.

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

tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate has a molecular weight of 581.66 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 118189582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).