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DBCO- (PEG2-VC-PAB-MMAE) 2

CAT: 0931-T17789-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T17789-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2259318-55-1
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
DBCO- (PEG2-VC-PAB-MMAE) 2 consists of Monomethyl auristatin E (MMAE), a potent tubulin inhibitor and toxin payload in antibody-drug conjugate [1], conjugated to the cleavable linker DBCO- (PEG2-VC-PAB) 2, serving as the cytotoxic component in this formulation.
Smiles
C(CCC(N(CCOCCOCCC(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(C)C)=O)C(C)C)C)=O)C=C1)=O)CCCNC(N)=O)=O)C(C)C)=O)CCOCCOCCC(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(C)C)C)=O)C=C4)=O)CCCNC(N)=O)=O)C(C)C)=O)=O)(=O)N7C=8C(C#CC=9C(C7)=CC=CC9)=CC=CC8
Molecular Formula
C149H224N22O32
Molecular Weight
2835.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dbco-(peg2-VC-pab-mmae)2
CAS Number2259318-55-1
PubChem CID145712369
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-[2-[3-[[(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]amino]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]-N-methylcarbamate
Molecular FormulaC149H224N22O32
Molecular Weight2835.5
XLogP10.3
Topological Polar Surface Area696
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count32
Rotatable Bond Count87
Heavy Atom Count203
Formal Charge0
Complexity5790
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)CCOCCOCCN(CCOCCOCCC(=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)CCC(=O)N7CC8=CC=CC=C8C#CC9=CC=CC=C97
InChI
InChI=1S/C149H224N22O32/c1-29-96(15)130(116(194-25)85-122(176)169-73-43-55-114(169)134(196-27)98(17)136(180)154-100(19)132(178)106-47-33-31-34-48-106)164(21)144(188)126(92(7)8)162-142(186)128(94(11)12)166(23)148(192)202-88-102-57-63-109(64-58-102)156-138(182)111(52-41-71-152-146(150)190)158-140(184)124(90(3)4)160-118(172)69-77-198-81-83-200-79-75-168(120(174)67-68-121(175)171-87-108-51-38-37-45-104(108)61-62-105-46-39-40-54-113(105)171)76-80-201-84-82-199-78-70-119(173)161-125(91(5)6)141(185)159-112(53-42-72-153-147(151)191)139(183)157-110-65-59-103(60-66-110)89-203-149(193)167(24)129(95(13)14)143(187)163-127(93(9)10)145(189)165(22)131(97(16)30-2)117(195-26)86-123(177)170-74-44-56-115(170)135(197-28)99(18)137(181)155-101(20)133(179)107-49-35-32-36-50-107/h31-40,45-51,54,57-60,63-66,90-101,111-112,114-117,124-135,178-179H,29-30,41-44,52-53,55-56,67-89H2,1-28H3,(H,154,180)(H,155,181)(H,156,182)(H,157,183)(H,158,184)(H,159,185)(H,160,172)(H,161,173)(H,162,186)(H,163,187)(H3,150,152,190)(H3,151,153,191)/t96-,97-,98+,99+,100+,101+,111-,112-,114-,115-,116+,117+,124-,125-,126-,127-,128-,129-,130-,131-,132+,133+,134+,135+/m0/s1
InChIKey
VVUBUMFIIJDYES-VRRJACBRSA-N
Chemical Structure
2D Structure
2D structure of Dbco-(peg2-VC-pab-mmae)2
CAS: 2259318-55-1
CID: 145712369
Formula: C149H224N22O32
MW: 2835.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2835.5
XLogP310.3
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count32
Rotatable Bond Count87
Exact Mass2834.6610579
Monoisotopic Mass2833.6577031
Topological Polar Surface Area696 Ų
Heavy Atom Count203
Formal Charge0
Complexity5790
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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