N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C41H45F6N5O10S — CID 87742072

IUPACN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43N5O6S.2C2HF3O2/c43-30-16-15-29(33-32(30)42-36(46)49-33)31(44)23-39-21-24-11-13-25(14-12-24)34(45)40-20-19-38-18-17-28-22-41-35(48-28)37(47,26-7-3-1-4-8-26)27-9-5-2-6-10-27;2*3-2(4,5)1(6)7/h1,3-4,7-8,11-16,22,27,31,38-39,43-44,47H,2,5-6,9-10,17-21,23H2,(H,40,45)(H,42,46);2*(H,6,7)/t31-,37-;;/m0../s1
InChIKeyUMOFOIWYBQBAQW-GANCUURXSA-N
MW913.89 g/mol
LogP5.75
Rot. Bonds15

About N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87742072) has the molecular formula C41H45F6N5O10S and a molecular weight of 913.89 g/mol. Its IUPAC name is N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87742072
Molecular FormulaC41H45F6N5O10S
Molecular Weight913.89 g/mol
Exact Mass913.28
IUPAC NameN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43N5O6S.2C2HF3O2/c43-30-16-15-29(33-32(30)42-36(46)49-33)31(44)23-39-21-24-11-13-25(14-12-24)34(45)40-20-19-38-18-17-28-22-41-35(48-28)37(47,26-7-3-1-4-8-26)27-9-5-2-6-10-27;2*3-2(4,5)1(6)7/h1,3-4,7-8,11-16,22,27,31,38-39,43-44,47H,2,5-6,9-10,17-21,23H2,(H,40,45)(H,42,46);2*(H,6,7)/t31-,37-;;/m0../s1
InChIKeyUMOFOIWYBQBAQW-GANCUURXSA-N
XLogP5.75
TPSA247.34 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500913.89
LogP ≤ 55.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87742072) is N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UMOFOIWYBQBAQW-GANCUURXSA-N. The full InChI is InChI=1S/C37H43N5O6S.2C2HF3O2/c43-30-16-15-29(33-32(30)42-36(46)49-33)31(44)23-39-21-24-11-13-25(14-12-24)34(45)40-20-19-38-18-17-28-22-41-35(48-28)37(47,26-7-3-1-4-8-26)27-9-5-2-6-10-27;2*3-2(4,5)1(6)7/h1,3-4,7-8,11-16,22,27,31,38-39,43-44,47H,2,5-6,9-10,17-21,23H2,(H,40,45)(H,42,46);2*(H,6,7)/t31-,37-;;/m0../s1.
What are the key properties of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 913.89 g/mol, XLogP of 5.75, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87742072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).