2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid

C57H59F6N5O7 — CID 157314518

IUPAC2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid
SMILESCCC(=O)O.C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O.C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNC(=O)CN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H28F3N3O3.C26H25F3N2O2.C3H6O2/c1-18(19-2-4-20(5-3-19)24-11-10-23(30)16-25(24)31)34-15-13-28(37-27(34)36,12-14-33-26(35)17-32)21-6-8-22(29)9-7-21;1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)31-15-13-26(12-14-30,33-25(31)32)20-6-8-21(27)9-7-20;1-2-3(4)5/h2-11,16,18H,12-15,17,32H2,1H3,(H,33,35);2-11,16-17H,12-15,30H2,1H3;2H2,1H3,(H,4,5)/t18-,28+;17-,26+;/m00./s1
InChIKeyBDKXEGMWJIXEHV-POWIFXPYSA-N
MW1040.11 g/mol
LogP11.43
Rot. Bonds15

About 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid

2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid (PubChem CID 157314518) has the molecular formula C57H59F6N5O7 and a molecular weight of 1040.11 g/mol. Its IUPAC name is 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid.

Molecular Properties

Compound Name2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid
PubChem CID157314518
Molecular FormulaC57H59F6N5O7
Molecular Weight1040.11 g/mol
Exact Mass1039.43
IUPAC Name2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid
SMILESCCC(=O)O.C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O.C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNC(=O)CN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H28F3N3O3.C26H25F3N2O2.C3H6O2/c1-18(19-2-4-20(5-3-19)24-11-10-23(30)16-25(24)31)34-15-13-28(37-27(34)36,12-14-33-26(35)17-32)21-6-8-22(29)9-7-21;1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)31-15-13-26(12-14-30,33-25(31)32)20-6-8-21(27)9-7-20;1-2-3(4)5/h2-11,16,18H,12-15,17,32H2,1H3,(H,33,35);2-11,16-17H,12-15,30H2,1H3;2H2,1H3,(H,4,5)/t18-,28+;17-,26+;/m00./s1
InChIKeyBDKXEGMWJIXEHV-POWIFXPYSA-N
XLogP11.43
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.11
LogP ≤ 511.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid?
The IUPAC name of 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid (CID 157314518) is 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid.
What is the SMILES notation for 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid?
The canonical SMILES for 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid is CCC(=O)O.C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O.C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNC(=O)CN)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid?
The InChIKey is BDKXEGMWJIXEHV-POWIFXPYSA-N. The full InChI is InChI=1S/C28H28F3N3O3.C26H25F3N2O2.C3H6O2/c1-18(19-2-4-20(5-3-19)24-11-10-23(30)16-25(24)31)34-15-13-28(37-27(34)36,12-14-33-26(35)17-32)21-6-8-22(29)9-7-21;1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)31-15-13-26(12-14-30,33-25(31)32)20-6-8-21(27)9-7-20;1-2-3(4)5/h2-11,16,18H,12-15,17,32H2,1H3,(H,33,35);2-11,16-17H,12-15,30H2,1H3;2H2,1H3,(H,4,5)/t18-,28+;17-,26+;/m00./s1.
What are the key properties of 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid?
2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid has a molecular weight of 1040.11 g/mol, XLogP of 11.43, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide;(6R)-6-(2-aminoethyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one;propanoic acid is sourced from PubChem (CID 157314518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).