TD-165

CAT: 0926-FSD93656-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FSD93656-01Size:10 mg

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CAS Number

2305936-56-3

Smiles

CC1=CC (=C (C=C1) OCCN2CCNCC2) OC

Molecular Formula

C46H59N7O8S

Molecular Weight

870.1 g/mol

Controlled

Chemical Information

(2S,4R)-1-((2S)-2-(11-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)undecanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

CAS Number	2305936-56-3
PubChem CID	138574052
IUPAC Name	(2S,4R)-1-[(2S)-2-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular Formula	C46H59N7O8S
Molecular Weight	870.1
XLogP	6.5
Topological Polar Surface Area	235
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	20
Heavy Atom Count	62
Formal Charge	0
Complexity	1620

SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)O

InChI

InChI=1S/C46H59N7O8S/c1-28-39(62-27-49-28)30-19-17-29(18-20-30)25-48-41(57)35-24-31(54)26-52(35)45(61)40(46(2,3)4)50-36(55)16-11-9-7-5-6-8-10-12-23-47-33-15-13-14-32-38(33)44(60)53(43(32)59)34-21-22-37(56)51-42(34)58/h13-15,17-20,27,31,34-35,40,47,54H,5-12,16,21-26H2,1-4H3,(H,48,57)(H,50,55)(H,51,56,58)/t31-,34?,35+,40-/m1/s1

InChIKey

KSXVXTSIDVRZBR-IINAPWRYSA-N

Chemical Structure

2D Structure

CAS: 2305936-56-3

CID: 138574052

Formula: C46H59N7O8S

MW: 870.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	870.1
XLogP3	6.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	20
Exact Mass	869.41458304
Monoisotopic Mass	869.41458304
Topological Polar Surface Area	235 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1620
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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