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SGD-1882-Dap-Val

CAT: 0804-HY-148760Size: 1 EachDry Ice: NoHazardous: No
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Description
SGD-1882-Dap-Val is an intermediate compound. SGD-1882-Dap-Val can be used in the synthesis of antibody-drug conjugates (ADCs) [1].
CAS Number
2057431-94-2
UNSPSC
12352005
Target
Antibody-Drug Conjugates (ADCs) ; Drug Intermediate
Related Pathways
Antibody-drug Conjugate/ADC Related; Others
Field of Research
Others
Smiles
O=C1N2[C@@](C=NC3=CC(OCCCOC4=C(C=C5C(N=C[C@@]6([H])N(C=C(C7=CC=C(C=C7)OC)C6)C5=O)=C4)OC)=C(OC)C=C31)([H])CC(C8=CC=C(C=C8)NC([C@H](C)NC([C@@H](N)C(C)C)=O)=O)=C2
Molecular Formula
C50H53N7O9
Molecular Weight
896.00
References & Citations
[1]Timothy Lewis, et al. Anti-ntb-a antibodies and related compositions and methods. WO2017004330A1. WIPO (PCT) . 2016-06-30.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
CAS Number2057431-94-2
PubChem CID169410188
IUPAC Name(2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
Molecular FormulaC50H53N7O9
Molecular Weight896.0
XLogP4
Topological Polar Surface Area196
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count66
Formal Charge0
Complexity1860
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C50H53N7O9/c1-28(2)46(51)48(59)54-29(3)47(58)55-34-12-8-30(9-13-34)32-18-35-24-52-40-22-44(42(63-5)20-38(40)49(60)56(35)26-32)65-16-7-17-66-45-23-41-39(21-43(45)64-6)50(61)57-27-33(19-36(57)25-53-41)31-10-14-37(62-4)15-11-31/h8-15,20-29,35-36,46H,7,16-19,51H2,1-6H3,(H,54,59)(H,55,58)/t29-,35-,36-,46-/m0/s1
InChIKey
JBOVKCPZZZINSH-KWQGUWGISA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
CAS: 2057431-94-2
CID: 169410188
Formula: C50H53N7O9
MW: 896.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight896.0
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass895.39047629
Monoisotopic Mass895.39047629
Topological Polar Surface Area196 Ų
Heavy Atom Count66
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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