[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C31H31F7N4O4 — CID 90279079

About [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90279079) has the molecular formula C31H31F7N4O4 and a molecular weight of 656.60 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 90279079
• Molecular Formula: C31H31F7N4O4
• Molecular Weight: 656.60 g/mol
• Exact Mass: 656.22
• IUPAC Name: [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
• SMILES: N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C31H31F7N4O4/c32-19-6-4-17(5-7-19)27(18-10-20(33)12-21(34)11-18)28(39)29(43)42-26-3-1-2-25(35)24(26)9-8-23-13-40-22(14-45-23)15-46-30(44)41-16-31(36,37)38/h1-7,10-12,22-23,27-28,40H,8-9,13-16,39H2,(H,41,44)(H,42,43)/t22-,23+,27?,28-/m0/s1
• InChIKey: CEQDBIUAQKDHKK-BRNXKVQPSA-N
• XLogP: 4.92
• TPSA: 114.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 90279079) is [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1.

What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is CEQDBIUAQKDHKK-BRNXKVQPSA-N. The full InChI is InChI=1S/C31H31F7N4O4/c32-19-6-4-17(5-7-19)27(18-10-20(33)12-21(34)11-18)28(39)29(43)42-26-3-1-2-25(35)24(26)9-8-23-13-40-22(14-45-23)15-46-30(44)41-16-31(36,37)38/h1-7,10-12,22-23,27-28,40H,8-9,13-16,39H2,(H,41,44)(H,42,43)/t22-,23+,27?,28-/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?

[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 656.60 g/mol, XLogP of 4.92, 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-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90279079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).