2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid

C45H62F4N2O11 — CID 122495867

IUPAC2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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@]64OO5)C(=O)NCC(=O)O)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C45H62F4N2O11/c1-22-9-11-28-24(3)33(55-40-44(28)26(22)15-17-42(5,57-40)59-61-44)8-7-19-51(38-36(48)30(46)20-31(47)37(38)49)32(39(54)50-21-35(52)53)13-14-34-25(4)29-12-10-23(2)27-16-18-43(6)58-41(56-34)45(27,29)62-60-43/h20,22-29,32-34,40-41H,7-19,21H2,1-6H3,(H,50,54)(H,52,53)/t22-,23-,24-,25-,26?,27?,28?,29?,32?,33-,34-,40-,41-,42+,43+,44-,45-/m1/s1
InChIKeyOQGCWBXPRKRHRU-RWDRHZJKSA-N
MW882.99 g/mol
LogP7.68
Rot. Bonds12

About 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid (PubChem CID 122495867) has the molecular formula C45H62F4N2O11 and a molecular weight of 882.99 g/mol. Its IUPAC name is 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid
PubChem CID122495867
Molecular FormulaC45H62F4N2O11
Molecular Weight882.99 g/mol
Exact Mass882.43
IUPAC Name2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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@]64OO5)C(=O)NCC(=O)O)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C45H62F4N2O11/c1-22-9-11-28-24(3)33(55-40-44(28)26(22)15-17-42(5,57-40)59-61-44)8-7-19-51(38-36(48)30(46)20-31(47)37(38)49)32(39(54)50-21-35(52)53)13-14-34-25(4)29-12-10-23(2)27-16-18-43(6)58-41(56-34)45(27,29)62-60-43/h20,22-29,32-34,40-41H,7-19,21H2,1-6H3,(H,50,54)(H,52,53)/t22-,23-,24-,25-,26?,27?,28?,29?,32?,33-,34-,40-,41-,42+,43+,44-,45-/m1/s1
InChIKeyOQGCWBXPRKRHRU-RWDRHZJKSA-N
XLogP7.68
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.99
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid (CID 122495867) is 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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@]64OO5)C(=O)NCC(=O)O)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4.
What is the InChIKey of 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid?
The InChIKey is OQGCWBXPRKRHRU-RWDRHZJKSA-N. The full InChI is InChI=1S/C45H62F4N2O11/c1-22-9-11-28-24(3)33(55-40-44(28)26(22)15-17-42(5,57-40)59-61-44)8-7-19-51(38-36(48)30(46)20-31(47)37(38)49)32(39(54)50-21-35(52)53)13-14-34-25(4)29-12-10-23(2)27-16-18-43(6)58-41(56-34)45(27,29)62-60-43/h20,22-29,32-34,40-41H,7-19,21H2,1-6H3,(H,50,54)(H,52,53)/t22-,23-,24-,25-,26?,27?,28?,29?,32?,33-,34-,40-,41-,42+,43+,44-,45-/m1/s1.
What are the key properties of 2-[[2-[2,3,5,6-tetrafluoro-N-[3-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[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,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid has a molecular weight of 882.99 g/mol, XLogP of 7.68, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetic acid is sourced from PubChem (CID 122495867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).