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Compound 34

CAT: 0498-bs-75343C-01Size: 200 µgDry Ice: NoHazardous: No
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CAT#:0498-bs-75343C-01Size:200 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
564462-36-8
Conjugation
Unconjugated
Purity
>98% (NMR)
Buffer
Powder
Solubility
Soluble in DMSO.
Smiles
OC[C@H]([C@H](C(=O)N[C@H]1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC=C2)C1=CC=C(F)C=C1)C1=CC=C(F)C(F)=C1
Molecular Formula
C31H24F3N3O3
Molecular Weight
543.5
Storage Conditions
Stable for 2 years after receipt when stored at -20°C.
Appearance
White to off-white powder.

Chemical Information

(2S,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]butanamide
CAS Number564462-36-8
PubChem CID9959057
IUPAC Name(2S,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]butanamide
Molecular FormulaC31H24F3N3O3
Molecular Weight543.5
XLogP4.9
Topological Polar Surface Area90.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity906
SMILES
C1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)[C@H](C4=CC=C(C=C4)F)[C@@H](CO)C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C31H24F3N3O3/c32-21-13-10-18(11-14-21)27(23(17-38)20-12-15-24(33)25(34)16-20)30(39)37-29-31(40)35-26-9-5-4-8-22(26)28(36-29)19-6-2-1-3-7-19/h1-16,23,27,29,38H,17H2,(H,35,40)(H,37,39)/t23-,27+,29+/m0/s1
InChIKey
JFRCHOZGXWZLOQ-TZIIFLTASA-N
Chemical Structure
2D Structure
2D structure of (2S,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]butanamide
CAS: 564462-36-8
CID: 9959057
Formula: C31H24F3N3O3
MW: 543.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.5
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass543.17697612
Monoisotopic Mass543.17697612
Topological Polar Surface Area90.8 Ų
Heavy Atom Count40
Formal Charge0
Complexity906
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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