AZD5582 dihydrochloride

CAT: 0013-GTR19192035Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19192035Size:10 mg

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Description

AZD5582 dihydrochloride

CAS Number

1883545-51-4

Field of Research

Cell Biology

Smiles

Cl.Cl.CN[C@@H] (C) C (=O) N[C@@H] (C1CCCCC1) C (=O) N1CCC[C@H]1C (=O) N[C@@H]1[C@@H] (Cc2ccccc12) OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC (=O) [C@@H]1CCCN1C (=O) [C@@H] (NC (=O) [C@H] (C) NC) C1CCCCC1

Molecular Formula

C58H80Cl2N8O8

Molecular Weight

1088.23

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

AZD5582 (dihydrochloride)

CAS Number	1883545-51-4
PubChem CID	90489014
IUPAC Name	(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
Molecular Formula	C58H80Cl2N8O8
Molecular Weight	1088.2
Topological Polar Surface Area	200
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	19
Heavy Atom Count	76
Formal Charge	0
Complexity	1950

SMILES

C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)OCC#CC#CCO[C@@H]5CC6=CC=CC=C6[C@@H]5NC(=O)[C@@H]7CCCN7C(=O)[C@H](C8CCCCC8)NC(=O)[C@H](C)NC)NC.Cl.Cl

InChI

InChI=1S/C58H78N8O8.2ClH/c1-37(59-3)53(67)61-49(39-21-9-7-10-22-39)57(71)65-31-19-29-45(65)55(69)63-51-43-27-15-13-25-41(43)35-47(51)73-33-17-5-6-18-34-74-48-36-42-26-14-16-28-44(42)52(48)64-56(70)46-30-20-32-66(46)58(72)50(40-23-11-8-12-24-40)62-54(68)38(2)60-4;;/h13-16,25-28,37-40,45-52,59-60H,7-12,19-24,29-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70);2*1H/t37-,38-,45-,46-,47+,48+,49-,50-,51-,52-;;/m0../s1

InChIKey

DAILKFFMJFAUCE-GXSVUDMFSA-N

Chemical Structure

2D Structure

CAS: 1883545-51-4

CID: 90489014

Formula: C58H80Cl2N8O8

MW: 1088.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1088.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	19
Exact Mass	1086.5476169
Monoisotopic Mass	1086.5476169
Topological Polar Surface Area	200 Å²
Heavy Atom Count	76
Formal Charge	0
Complexity	1950
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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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AZD5582 dihydrochloride

Chemical Information

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