[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate

C32H36F3N3O4 — CID 161198714

About [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate

[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate (PubChem CID 161198714) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate
• PubChem CID: 161198714
• Molecular Formula: C32H36F3N3O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.27
• IUPAC Name: [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate
• SMILES: CCCC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1
• InChI: InChI=1S/C32H36F3N3O4/c1-2-3-30(40)42-19-25-18-41-26(16-38-25)12-13-27-22(15-37-17-28(27)35)14-29(39)32(36)31(20-4-8-23(33)9-5-20)21-6-10-24(34)11-7-21/h4-11,15,17,25-26,31-32,38H,2-3,12-14,16,18-19,36H2,1H3/t25-,26+,32+/m0/s1
• InChIKey: UURRBTQHXSSLOD-NSTRGFCRSA-N
• XLogP: 4.40
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate?

The IUPAC name of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate (CID 161198714) is [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate.

What is the SMILES notation for [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate?

The canonical SMILES for [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate is CCCC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1.

What is the InChIKey of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate?

The InChIKey is UURRBTQHXSSLOD-NSTRGFCRSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-2-3-30(40)42-19-25-18-41-26(16-38-25)12-13-27-22(15-37-17-28(27)35)14-29(39)32(36)31(20-4-8-23(33)9-5-20)21-6-10-24(34)11-7-21/h4-11,15,17,25-26,31-32,38H,2-3,12-14,16,18-19,36H2,1H3/t25-,26+,32+/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate?

[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate has a molecular weight of 583.65 g/mol, XLogP of 4.40, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate is sourced from PubChem (CID 161198714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).