[(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate

C62H62F14N10O10 — CID 122613742

About [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate

[(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate (PubChem CID 122613742) has the molecular formula C62H62F14N10O10 and a molecular weight of 1373.21 g/mol. Its IUPAC name is [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
• PubChem CID: 122613742
• Molecular Formula: C62H62F14N10O10
• Molecular Weight: 1373.21 g/mol
• Exact Mass: 1372.44
• IUPAC Name: [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1.N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C32H32F7N5O6.C30H30F7N5O4/c1-48-31(47)44-28(27(17-2-4-19(33)5-3-17)18-8-20(34)10-21(35)9-18)29(45)43-26-13-40-12-25(36)24(26)7-6-23-11-41-22(14-49-23)15-50-30(46)42-16-32(37,38)39;31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h2-5,8-10,12-13,22-23,27-28,41H,6-7,11,14-16H2,1H3,(H,42,46)(H,43,45)(H,44,47);1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t22-,23-,27?,28?;21-,22-,26+,27+/m11/s1
• InChIKey: MSTKQOCJOXVQFQ-HXQVNSNZSA-N
• XLogP: 9.03
• TPSA: 267.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.21
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?

The IUPAC name of [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate (CID 122613742) is [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?

The canonical SMILES for [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1.N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1.

What is the InChIKey of [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?

The InChIKey is MSTKQOCJOXVQFQ-HXQVNSNZSA-N. The full InChI is InChI=1S/C32H32F7N5O6.C30H30F7N5O4/c1-48-31(47)44-28(27(17-2-4-19(33)5-3-17)18-8-20(34)10-21(35)9-18)29(45)43-26-13-40-12-25(36)24(26)7-6-23-11-41-22(14-49-23)15-50-30(46)42-16-32(37,38)39;31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h2-5,8-10,12-13,22-23,27-28,41H,6-7,11,14-16H2,1H3,(H,42,46)(H,43,45)(H,44,47);1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t22-,23-,27?,28?;21-,22-,26+,27+/m11/s1.

What are the key properties of [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?

[(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate has a molecular weight of 1373.21 g/mol, XLogP of 9.03, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;methyl N-[1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5R)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122613742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).