(2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one

C26H33F6N3O4 — CID 52913366

IUPAC(2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CN([C@@H](CO)CCC(=O)N2CCC3(CC3)[C@H](O)C2)C(=O)CCN1c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H33F6N3O4/c1-16-13-35(18(15-36)3-5-22(38)33-11-9-24(7-8-24)21(37)14-33)23(39)6-10-34(16)17-2-4-19(25(27,28)29)20(12-17)26(30,31)32/h2,4,12,16,18,21,36-37H,3,5-11,13-15H2,1H3/t16-,18+,21+/m0/s1
InChIKeyYIRTUHPVXLFTKK-YRISNDGFSA-N
MW565.56 g/mol
LogP3.67
Rot. Bonds6

About (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one

(2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one (PubChem CID 52913366) has the molecular formula C26H33F6N3O4 and a molecular weight of 565.56 g/mol. Its IUPAC name is (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one
PubChem CID52913366
Molecular FormulaC26H33F6N3O4
Molecular Weight565.56 g/mol
Exact Mass565.24
IUPAC Name(2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CN([C@@H](CO)CCC(=O)N2CCC3(CC3)[C@H](O)C2)C(=O)CCN1c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H33F6N3O4/c1-16-13-35(18(15-36)3-5-22(38)33-11-9-24(7-8-24)21(37)14-33)23(39)6-10-34(16)17-2-4-19(25(27,28)29)20(12-17)26(30,31)32/h2,4,12,16,18,21,36-37H,3,5-11,13-15H2,1H3/t16-,18+,21+/m0/s1
InChIKeyYIRTUHPVXLFTKK-YRISNDGFSA-N
XLogP3.67
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one (CID 52913366) is (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one is C[C@H]1CN([C@@H](CO)CCC(=O)N2CCC3(CC3)[C@H](O)C2)C(=O)CCN1c1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one?
The InChIKey is YIRTUHPVXLFTKK-YRISNDGFSA-N. The full InChI is InChI=1S/C26H33F6N3O4/c1-16-13-35(18(15-36)3-5-22(38)33-11-9-24(7-8-24)21(37)14-33)23(39)6-10-34(16)17-2-4-19(25(27,28)29)20(12-17)26(30,31)32/h2,4,12,16,18,21,36-37H,3,5-11,13-15H2,1H3/t16-,18+,21+/m0/s1.
What are the key properties of (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one?
(2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one has a molecular weight of 565.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,4-bis(trifluoromethyl)phenyl]-4-[(2R)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 52913366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).