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Bilaid B1

CAT: 0931-T82884-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T82884-02Size:50 mg
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CAS Number
2393866-07-2
Bioactivity
Bilaid B1 (also known as Compound Bilaid 2b) is an analgesic agent [1].
Smiles
CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O
Molecular Formula
C28H39N5O5
Molecular Weight
525.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bilaid B1
CAS Number2393866-07-2
PubChem CID155290426
IUPAC Name(2R)-N-[(2S)-1-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
Molecular FormulaC28H39N5O5
Molecular Weight525.6
XLogP1
Topological Polar Surface Area177
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count38
Formal Charge0
Complexity791
SMILES
CC(C)[C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C28H39N5O5/c1-16(2)23(27(37)31-22(25(30)35)15-19-10-12-20(34)13-11-19)33-28(38)24(17(3)4)32-26(36)21(29)14-18-8-6-5-7-9-18/h5-13,16-17,21-24,34H,14-15,29H2,1-4H3,(H2,30,35)(H,31,37)(H,32,36)(H,33,38)/t21-,22+,23-,24+/m0/s1
InChIKey
HQBCNNUPUYWTKE-UARRHKHWSA-N
Chemical Structure
2D Structure
2D structure of Bilaid B1
CAS: 2393866-07-2
CID: 155290426
Formula: C28H39N5O5
MW: 525.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.6
XLogP31
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass525.29511936
Monoisotopic Mass525.29511936
Topological Polar Surface Area177 Ų
Heavy Atom Count38
Formal Charge0
Complexity791
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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