[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate

C35H39F3N4O5 — CID 159583876

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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate

[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate (PubChem CID 159583876) has the molecular formula C35H39F3N4O5 and a molecular weight of 652.71 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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate.

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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate
• PubChem CID: 159583876
• Molecular Formula: C35H39F3N4O5
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.29
• 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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate
• SMILES: CN1CCC(CC(=O)OC[C@@H]2CO[C@H](CCc3c(F)cncc3CC(=O)[C@@H](N)C(c3ccc(F)cc3)c3ccc(F)cc3)CN2)C1=O
• InChI: InChI=1S/C35H39F3N4O5/c1-42-13-12-23(35(42)45)15-32(44)47-20-27-19-46-28(17-41-27)10-11-29-24(16-40-18-30(29)38)14-31(43)34(39)33(21-2-6-25(36)7-3-21)22-4-8-26(37)9-5-22/h2-9,16,18,23,27-28,33-34,41H,10-15,17,19-20,39H2,1H3/t23?,27-,28+,34+/m0/s1
• InChIKey: MJJCEAIRESZDIJ-OBKFMTHVSA-N
• XLogP: 3.47
• TPSA: 123.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate?

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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate (CID 159583876) 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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate.

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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate?

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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate is CN1CCC(CC(=O)OC[C@@H]2CO[C@H](CCc3c(F)cncc3CC(=O)[C@@H](N)C(c3ccc(F)cc3)c3ccc(F)cc3)CN2)C1=O.

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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate?

The InChIKey is MJJCEAIRESZDIJ-OBKFMTHVSA-N. The full InChI is InChI=1S/C35H39F3N4O5/c1-42-13-12-23(35(42)45)15-32(44)47-20-27-19-46-28(17-41-27)10-11-29-24(16-40-18-30(29)38)14-31(43)34(39)33(21-2-6-25(36)7-3-21)22-4-8-26(37)9-5-22/h2-9,16,18,23,27-28,33-34,41H,10-15,17,19-20,39H2,1H3/t23?,27-,28+,34+/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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate?

[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate has a molecular weight of 652.71 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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 2-(1-methyl-2-oxopyrrolidin-3-yl)acetate is sourced from PubChem (CID 159583876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).