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BCN-HS-PEG2 (vcPABC-MMAE) 2

CAT: 0931-T88666-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88666-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2126083-82-5
Target
Drug-Linker Conjugates for ADC, Microtubule Associated
Related Pathways
Cytoskeletal Signaling, Antibody-drug Conjugate/ADC Related
Bioactivity
BCN-HS-PEG2 (vcPABC-MMAE) 2 is an ADC linker used for the synthesis of antibody-drug conjugates (ADCs) .
Smiles
C(OC(NS(NCCOCCOC(N(CCOC(N[C@H](C(N[C@H](C(NC1=CC=C(COC(N([C@H](C(N[C@H](C(N([C@H]([C@@H](CC(=O)N2[C@]([C@@H]([C@H](C(N[C@@H]([C@@H](O)C3=CC=CC=C3)C)=O)C)OC)(CCC2)[H])OC)[C@H](CC)C)C)=O)[C@@H](C)C)=O)C(C)C)C)=O)C=C1)=O)CCCNC(N)=O)=O)C(C)C)=O)CCOC(N[C@H](C(N[C@H](C(NC4=CC=C(COC(N([C@H](C(N[C@H](C(N([C@H]([C@@H](CC(=O)N5[C@]([C@@H]([C@H](C(N[C@@H]([C@@H](O)C6=CC=CC=C6)C)=O)C)OC)(CCC5)[H])OC)[C@H](CC)C)C)=O)C(C)C)=O)[C@@H](C)C)C)=O)C=C4)=O)CCCNC(N)=O)=O)C(C)C)=O)=O)(=O)=O)=O)[C@H]7[C@@]8([C@]7(CCC#CCC8)[H])[H]
Molecular Formula
C138H217N23O35S
Molecular Weight
2790.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BCN-HS-PEG2(vcPABC-MMAE)2
CAS Number2126083-82-5
PubChem CID171904663
IUPAC Name2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethyl N,N-bis[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]carbamate
Molecular FormulaC138H217N23O35S
Molecular Weight2790.4
XLogP11
Topological Polar Surface Area769
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count36
Rotatable Bond Count86
Heavy Atom Count197
Formal Charge0
Complexity5810
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCCN(CCOC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC4=CC=C(C=C4)COC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N5CCC[C@H]5[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C6=CC=CC=C6)O)OC)OC)C(=O)OCCOCCNS(=O)(=O)NC(=O)OCC7[C@H]8[C@@H]7CCC#CCC8
InChI
InChI=1S/C138H217N23O35S/c1-29-86(15)115(105(186-25)75-107(162)160-66-43-53-103(160)119(188-27)88(17)121(166)144-90(19)117(164)94-45-35-33-36-46-94)155(21)129(174)111(82(7)8)150-127(172)113(84(11)12)157(23)136(181)195-77-92-55-59-96(60-56-92)146-123(168)101(51-41-63-141-131(139)176)148-125(170)109(80(3)4)152-133(178)191-71-68-159(138(183)193-74-73-190-70-65-143-197(184,185)154-135(180)194-79-100-98-49-39-31-32-40-50-99(98)100)69-72-192-134(179)153-110(81(5)6)126(171)149-102(52-42-64-142-132(140)177)124(169)147-97-61-57-93(58-62-97)78-196-137(182)158(24)114(85(13)14)128(173)151-112(83(9)10)130(175)156(22)116(87(16)30-2)106(187-26)76-108(163)161-67-44-54-104(161)120(189-28)89(18)122(167)145-91(20)118(165)95-47-37-34-38-48-95/h33-38,45-48,55-62,80-91,98-106,109-120,143,164-165H,29-30,39-44,49-54,63-79H2,1-28H3,(H,144,166)(H,145,167)(H,146,168)(H,147,169)(H,148,170)(H,149,171)(H,150,172)(H,151,173)(H,152,178)(H,153,179)(H,154,180)(H3,139,141,176)(H3,140,142,177)/t86-,87-,88+,89+,90+,91+,98-,99+,100?,101-,102-,103-,104-,105+,106+,109-,110-,111-,112-,113-,114-,115-,116-,117+,118+,119+,120+/m0/s1
InChIKey
BEHHHMHTEVDBKT-QLHQRHPJSA-N
Chemical Structure
2D Structure
2D structure of BCN-HS-PEG2(vcPABC-MMAE)2
CAS: 2126083-82-5
CID: 171904663
Formula: C138H217N23O35S
MW: 2790.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2790.4
XLogP311
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count36
Rotatable Bond Count86
Exact Mass2789.5661717
Monoisotopic Mass2788.5628169
Topological Polar Surface Area769 Ų
Heavy Atom Count197
Formal Charge0
Complexity5810
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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