CMP 98

CAT: 0926-BC166450-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-BC166450-01Size:1 mg

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CAS Number

2244684-50-0

Smiles

CC1=C (C2=CC=C (CNC ([C@@H]3C[C@H] (O) CN3C ([C@H] (C (C) (C) C) NC (COCCOCCOCCOCCOCCOCC (N[C@@H] (C (C) (C) C) C (N4[C@H] (C (NCC5=CC=C (C6=C (C) N=CS6) C=C5) =O) C[C@H] (O) C4) =O) =O) =O) =O) =O) C=C2) SC=N1

Molecular Formula

C58H82N8O14S2

Molecular Weight

1,179.45 g/mol

Controlled

Chemical Information

(2S,4S)-4-Hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

CAS Number	2244684-50-0
PubChem CID	134160243
IUPAC Name	(2S,4S)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular Formula	C58H82N8O14S2
Molecular Weight	1179.5
XLogP	3.6
Topological Polar Surface Area	335
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	33
Heavy Atom Count	82
Formal Charge	0
Complexity	1870

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)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)O

InChI

InChI=1S/C58H82N8O14S2/c1-37-49(81-35-61-37)41-13-9-39(10-14-41)29-59-53(71)45-27-43(67)31-65(45)55(73)51(57(3,4)5)63-47(69)33-79-25-23-77-21-19-75-17-18-76-20-22-78-24-26-80-34-48(70)64-52(58(6,7)8)56(74)66-32-44(68)28-46(66)54(72)60-30-40-11-15-42(16-12-40)50-38(2)62-36-82-50/h9-16,35-36,43-46,51-52,67-68H,17-34H2,1-8H3,(H,59,71)(H,60,72)(H,63,69)(H,64,70)/t43-,44-,45-,46-,51+,52+/m0/s1

InChIKey

WGJCHHJGGFCCRS-NFXWONMQSA-N

Chemical Structure

2D Structure

CAS: 2244684-50-0

CID: 134160243

Formula: C58H82N8O14S2

MW: 1179.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1179.5
XLogP3	3.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	33
Exact Mass	1178.53919167
Monoisotopic Mass	1178.53919167
Topological Polar Surface Area	335 Å²
Heavy Atom Count	82
Formal Charge	0
Complexity	1870
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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CMP 98

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