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BMS-983970

CAT: 0013-GTR19203900-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203900-02Size:5 mg
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Description
BMS-983970
CAS Number
1584713-87-0
Field of Research
Neuroscience, Protein Biochemistry, Stem Cell & Developmental Biology
Smiles
NC (=O) [C@@H] (CC1CC1) [C@@H] (CCC (F) (F) F) C (=O) N[C@H]1N=C (c2ccccc2) c2cccc (F) c2NC1=O
Molecular Formula
C26H26F4N4O3
Molecular Weight
518.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CAS Number1584713-87-0
PubChem CID73388374
IUPAC Name(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
Molecular FormulaC26H26F4N4O3
Molecular Weight518.5
XLogP4.1
Topological Polar Surface Area114
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity886
SMILES
C1CC1C[C@@H]([C@@H](CCC(F)(F)F)C(=O)N[C@@H]2C(=O)NC3=C(C=CC=C3F)C(=N2)C4=CC=CC=C4)C(=O)N
InChI
InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36)/t16-,18+,23-/m1/s1
InChIKey
RANYIWAZSQWERN-WLENULPWSA-N
Chemical Structure
2D Structure
2D structure of (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CAS: 1584713-87-0
CID: 73388374
Formula: C26H26F4N4O3
MW: 518.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.5
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass518.19410335
Monoisotopic Mass518.19410335
Topological Polar Surface Area114 Ų
Heavy Atom Count37
Formal Charge0
Complexity886
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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