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Erepdekinra 10mg

CAT: 0628-A23489-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A23489-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2641313-47-3

Chemical Information

Erepdekinra
CAS Number2641313-47-3
PubChem CID164888912
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC88H130N22O22
Molecular Weight1848.1
XLogP-1.7
Topological Polar Surface Area695
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count24
Rotatable Bond Count54
Heavy Atom Count132
Formal Charge0
Complexity4010
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C88H130N22O22/c1-14-45(9)71(86(130)105-62(35-66(90)113)78(122)98-57(74(91)118)27-20-21-29-89)107-81(125)60(33-51-39-94-56-26-19-17-24-54(51)56)102-80(124)64(37-68(116)117)103-77(121)59(32-50-38-93-55-25-18-16-23-53(50)55)101-76(120)58(31-42(3)4)100-79(123)63(36-67(114)115)99-75(119)47(11)96-83(127)65-28-22-30-110(65)88(132)72(46(10)15-2)108-87(131)73(48(12)111)109-85(129)70(44(7)8)106-82(126)61(34-52-40-92-41-95-52)104-84(128)69(43(5)6)97-49(13)112/h16-19,23-26,38-48,57-65,69-73,93-94,111H,14-15,20-22,27-37,89H2,1-13H3,(H2,90,113)(H2,91,118)(H,92,95)(H,96,127)(H,97,112)(H,98,122)(H,99,119)(H,100,123)(H,101,120)(H,102,124)(H,103,121)(H,104,128)(H,105,130)(H,106,126)(H,107,125)(H,108,131)(H,109,129)(H,114,115)(H,116,117)/t45-,46-,47-,48+,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-,71-,72-,73-/m0/s1
InChIKey
YIXJTJKQQNLLRJ-FGAVTVSPSA-N
Chemical Structure
2D Structure
2D structure of Erepdekinra
CAS: 2641313-47-3
CID: 164888912
Formula: C88H130N22O22
MW: 1848.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1848.1
XLogP3-1.7
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count24
Rotatable Bond Count54
Exact Mass1846.97300386
Monoisotopic Mass1846.97300386
Topological Polar Surface Area695 Ų
Heavy Atom Count132
Formal Charge0
Complexity4010
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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