CN-716 HCl

CAT: 0931-T69942-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T69942-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2077164-48-6

Target

Others

Related Pathways

Others

Bioactivity

Cn-716 is a novel Zika virus (ZIKV) NS2B-NS3pro protease inhibitor.

Smiles

Cl.Cl.NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B(O)O)cc1

Molecular Formula

C22H33BCl2N6O4

Molecular Weight

527.25

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Cn-716 dihydrochloride

CAS Number	2077164-48-6
PubChem CID	168445324
IUPAC Name	[(1R)-1-[[(2S)-3-[4-(aminomethyl)phenyl]-2-benzamidopropanoyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid;dihydrochloride
Molecular Formula	C22H33BCl2N6O4
Molecular Weight	527.3
Topological Polar Surface Area	189
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Heavy Atom Count	35
Formal Charge	0
Complexity	632

SMILES

B([C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)CN)NC(=O)C2=CC=CC=C2)(O)O.Cl.Cl

InChI

InChI=1S/C22H31BN6O4.2ClH/c24-14-16-10-8-15(9-11-16)13-18(28-20(30)17-5-2-1-3-6-17)21(31)29-19(23(32)33)7-4-12-27-22(25)26;;/h1-3,5-6,8-11,18-19,32-33H,4,7,12-14,24H2,(H,28,30)(H,29,31)(H4,25,26,27);2*1H/t18-,19-;;/m0../s1

InChIKey

FOGGTYQDBVHVJX-JYRWABTFSA-N

Chemical Structure

2D Structure

CAS: 2077164-48-6

CID: 168445324

Formula: C22H33BCl2N6O4

MW: 527.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	527.3
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	526.2033391
Monoisotopic Mass	526.2033391
Topological Polar Surface Area	189 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	632
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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MBS5812486	CN-716 HCl
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CN-716 HCl

Chemical Information

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