2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid

C48H68F4N2O9 — CID 163842796

IUPAC2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](CCC(C(=O)NCC(=O)O)N(CCC[C@H]3O[C@@]4(C)O[C@@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64CO5)c3c(F)c(F)cc(F)c3F)O[C@@H]3O[C@@]4(C)CCC1[C@@]23CO4
InChIInChI=1S/C48H68F4N2O9/c1-25-10-12-31-27(3)36(60-43-47(31)23-58-44(5,62-43)18-16-29(25)47)15-14-35(42(57)53-22-38(55)56)54(41-39(51)33(49)21-34(50)40(41)52)20-8-9-37-28(4)32-13-11-26(2)30-17-19-45(6)59-24-48(30,32)46(7,61-37)63-45/h21,25-32,35-37,43H,8-20,22-24H2,1-7H3,(H,53,57)(H,55,56)/t25-,26-,27-,28-,29?,30?,31?,32?,35?,36-,37-,43-,44+,45+,46+,47+,48+/m1/s1
InChIKeyONMNEBIOYJDWMQ-BQJLPLCWSA-N
MW893.07 g/mol
LogP8.70
Rot. Bonds12

About 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid

2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid (PubChem CID 163842796) has the molecular formula C48H68F4N2O9 and a molecular weight of 893.07 g/mol. Its IUPAC name is 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid
PubChem CID163842796
Molecular FormulaC48H68F4N2O9
Molecular Weight893.07 g/mol
Exact Mass892.49
IUPAC Name2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](CCC(C(=O)NCC(=O)O)N(CCC[C@H]3O[C@@]4(C)O[C@@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64CO5)c3c(F)c(F)cc(F)c3F)O[C@@H]3O[C@@]4(C)CCC1[C@@]23CO4
InChIInChI=1S/C48H68F4N2O9/c1-25-10-12-31-27(3)36(60-43-47(31)23-58-44(5,62-43)18-16-29(25)47)15-14-35(42(57)53-22-38(55)56)54(41-39(51)33(49)21-34(50)40(41)52)20-8-9-37-28(4)32-13-11-26(2)30-17-19-45(6)59-24-48(30,32)46(7,61-37)63-45/h21,25-32,35-37,43H,8-20,22-24H2,1-7H3,(H,53,57)(H,55,56)/t25-,26-,27-,28-,29?,30?,31?,32?,35?,36-,37-,43-,44+,45+,46+,47+,48+/m1/s1
InChIKeyONMNEBIOYJDWMQ-BQJLPLCWSA-N
XLogP8.70
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.07
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid (CID 163842796) is 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid is C[C@@H]1CCC2[C@@H](C)[C@@H](CCC(C(=O)NCC(=O)O)N(CCC[C@H]3O[C@@]4(C)O[C@@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64CO5)c3c(F)c(F)cc(F)c3F)O[C@@H]3O[C@@]4(C)CCC1[C@@]23CO4.
What is the InChIKey of 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid?
The InChIKey is ONMNEBIOYJDWMQ-BQJLPLCWSA-N. The full InChI is InChI=1S/C48H68F4N2O9/c1-25-10-12-31-27(3)36(60-43-47(31)23-58-44(5,62-43)18-16-29(25)47)15-14-35(42(57)53-22-38(55)56)54(41-39(51)33(49)21-34(50)40(41)52)20-8-9-37-28(4)32-13-11-26(2)30-17-19-45(6)59-24-48(30,32)46(7,61-37)63-45/h21,25-32,35-37,43H,8-20,22-24H2,1-7H3,(H,53,57)(H,55,56)/t25-,26-,27-,28-,29?,30?,31?,32?,35?,36-,37-,43-,44+,45+,46+,47+,48+/m1/s1.
What are the key properties of 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid?
2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid has a molecular weight of 893.07 g/mol, XLogP of 8.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12S,13S)-1,5,9,12-tetramethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid is sourced from PubChem (CID 163842796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).