[(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate

C29H31F3N4O4 — CID 90047026

About [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate

[(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate (PubChem CID 90047026) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate
• PubChem CID: 90047026
• Molecular Formula: C29H31F3N4O4
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.23
• IUPAC Name: [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate
• SMILES: NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cccc2N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)CN1
• InChI: InChI=1S/C29H31F3N4O4/c30-19-6-4-18(5-7-19)14-27(28(37)35-21-10-8-20(31)9-11-21)36-26-3-1-2-25(32)24(26)13-12-23-15-34-22(16-39-23)17-40-29(33)38/h1-11,22-23,27,34,36H,12-17H2,(H2,33,38)(H,35,37)/t22-,23+,27-/m0/s1
• InChIKey: BIMDYHUFPVXONS-OBTVHEKISA-N
• XLogP: 4.15
• TPSA: 114.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate?

The IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate (CID 90047026) is [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate.

What is the SMILES notation for [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate?

The canonical SMILES for [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate is NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cccc2N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)CN1.

What is the InChIKey of [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate?

The InChIKey is BIMDYHUFPVXONS-OBTVHEKISA-N. The full InChI is InChI=1S/C29H31F3N4O4/c30-19-6-4-18(5-7-19)14-27(28(37)35-21-10-8-20(31)9-11-21)36-26-3-1-2-25(32)24(26)13-12-23-15-34-22(16-39-23)17-40-29(33)38/h1-11,22-23,27,34,36H,12-17H2,(H2,33,38)(H,35,37)/t22-,23+,27-/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate?

[(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate has a molecular weight of 556.59 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[2-fluoro-6-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]phenyl]ethyl]morpholin-3-yl]methyl carbamate is sourced from PubChem (CID 90047026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).