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

C47H66F4N2O9 — CID 118546590

IUPAC2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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](CCCN(c3c(F)c(F)cc(F)c3F)C(CC[C@H]3O[C@@H]4O[C@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64CO5)C(=O)NCC(=O)O)O[C@@H]3O[C@]4(C)CCC1[C@@]23CO4
InChIInChI=1S/C47H66F4N2O9/c1-24-9-11-30-26(3)35(59-42-46(30)22-57-44(5,61-42)17-15-28(24)46)8-7-19-53(40-38(50)32(48)20-33(49)39(40)51)34(41(56)52-21-37(54)55)13-14-36-27(4)31-12-10-25(2)29-16-18-45(6)58-23-47(29,31)43(60-36)62-45/h20,24-31,34-36,42-43H,7-19,21-23H2,1-6H3,(H,52,56)(H,54,55)/t24-,25-,26-,27-,28?,29?,30?,31?,34?,35-,36-,42-,43-,44-,45-,46+,47+/m1/s1
InChIKeyBBOLDGQNNFHJQS-CEKKVYRCSA-N
MW879.04 g/mol
LogP8.31
Rot. Bonds12

About 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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 118546590) has the molecular formula C47H66F4N2O9 and a molecular weight of 879.04 g/mol. Its IUPAC name is 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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 CID118546590
Molecular FormulaC47H66F4N2O9
Molecular Weight879.04 g/mol
Exact Mass878.47
IUPAC Name2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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](CCCN(c3c(F)c(F)cc(F)c3F)C(CC[C@H]3O[C@@H]4O[C@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64CO5)C(=O)NCC(=O)O)O[C@@H]3O[C@]4(C)CCC1[C@@]23CO4
InChIInChI=1S/C47H66F4N2O9/c1-24-9-11-30-26(3)35(59-42-46(30)22-57-44(5,61-42)17-15-28(24)46)8-7-19-53(40-38(50)32(48)20-33(49)39(40)51)34(41(56)52-21-37(54)55)13-14-36-27(4)31-12-10-25(2)29-16-18-45(6)58-23-47(29,31)43(60-36)62-45/h20,24-31,34-36,42-43H,7-19,21-23H2,1-6H3,(H,52,56)(H,54,55)/t24-,25-,26-,27-,28?,29?,30?,31?,34?,35-,36-,42-,43-,44-,45-,46+,47+/m1/s1
InChIKeyBBOLDGQNNFHJQS-CEKKVYRCSA-N
XLogP8.31
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.04
LogP ≤ 58.31
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-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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 118546590) is 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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](CCCN(c3c(F)c(F)cc(F)c3F)C(CC[C@H]3O[C@@H]4O[C@]5(C)CCC6[C@H](C)CCC([C@H]3C)[C@]64CO5)C(=O)NCC(=O)O)O[C@@H]3O[C@]4(C)CCC1[C@@]23CO4.
What is the InChIKey of 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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 BBOLDGQNNFHJQS-CEKKVYRCSA-N. The full InChI is InChI=1S/C47H66F4N2O9/c1-24-9-11-30-26(3)35(59-42-46(30)22-57-44(5,61-42)17-15-28(24)46)8-7-19-53(40-38(50)32(48)20-33(49)39(40)51)34(41(56)52-21-37(54)55)13-14-36-27(4)31-12-10-25(2)29-16-18-45(6)58-23-47(29,31)43(60-36)62-45/h20,24-31,34-36,42-43H,7-19,21-23H2,1-6H3,(H,52,56)(H,54,55)/t24-,25-,26-,27-,28?,29?,30?,31?,34?,35-,36-,42-,43-,44-,45-,46+,47+/m1/s1.
What are the key properties of 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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 879.04 g/mol, XLogP of 8.31, 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-[(1R,5R,9R,10R,12R,13S)-1,5,9-trimethyl-11,15,16-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,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 118546590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).