[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate

C28H36F3N5O5 — CID 67567415

IUPAC[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@@H](O)C(=O)NCc1ccno1
InChIInChI=1S/C28H36F3N5O5/c1-5-6-7-22(24(37)25(38)32-16-20-12-14-33-41-20)34-26(39)40-23(27(2,3)4)17-36-15-13-21(35-36)18-8-10-19(11-9-18)28(29,30)31/h8-15,22-24,37H,5-7,16-17H2,1-4H3,(H,32,38)(H,34,39)/t22-,23+,24+/m0/s1
InChIKeyYUXABMLVEKZIHX-RBZQAINGSA-N
MW579.62 g/mol
LogP4.93
Rot. Bonds12

About [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate (PubChem CID 67567415) has the molecular formula C28H36F3N5O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate
PubChem CID67567415
Molecular FormulaC28H36F3N5O5
Molecular Weight579.62 g/mol
Exact Mass579.27
IUPAC Name[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@@H](O)C(=O)NCc1ccno1
InChIInChI=1S/C28H36F3N5O5/c1-5-6-7-22(24(37)25(38)32-16-20-12-14-33-41-20)34-26(39)40-23(27(2,3)4)17-36-15-13-21(35-36)18-8-10-19(11-9-18)28(29,30)31/h8-15,22-24,37H,5-7,16-17H2,1-4H3,(H,32,38)(H,34,39)/t22-,23+,24+/m0/s1
InChIKeyYUXABMLVEKZIHX-RBZQAINGSA-N
XLogP4.93
TPSA131.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate (CID 67567415) is [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)[C@@H](O)C(=O)NCc1ccno1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate?
The InChIKey is YUXABMLVEKZIHX-RBZQAINGSA-N. The full InChI is InChI=1S/C28H36F3N5O5/c1-5-6-7-22(24(37)25(38)32-16-20-12-14-33-41-20)34-26(39)40-23(27(2,3)4)17-36-15-13-21(35-36)18-8-10-19(11-9-18)28(29,30)31/h8-15,22-24,37H,5-7,16-17H2,1-4H3,(H,32,38)(H,34,39)/t22-,23+,24+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate has a molecular weight of 579.62 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl] N-[(2R,3S)-2-hydroxy-1-(1,2-oxazol-5-ylmethylamino)-1-oxoheptan-3-yl]carbamate is sourced from PubChem (CID 67567415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).