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DBCO-PEG4-Val-Ala-PAB-PNP

CAT: 0127-BIPG2020-01Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
2348405-93-4
Purity
95%
Smiles
CC (C) C (C (=O) NC (C) C (=O) NC1=CC=C (C=C1) COC (=O) OC2=CC=C (C=C2) [N+] (=O) [O-]) NC (=O) CCOCCOCCOCCOCCNC (=O) CCC (=O) N3CC4=CC=CC=C4C#CC5=CC=CC=C53

Chemical Information

DBCO-PEG4-Val-Ala-PAB-PNP
CAS Number2348405-93-4
PubChem CID142602497
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[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]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Molecular FormulaC52H60N6O14
Molecular Weight993.1
XLogP4.2
Topological Polar Surface Area255
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count29
Heavy Atom Count72
Formal Charge0
Complexity1800
SMILES
C[C@@H](C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53
InChI
InChI=1S/C52H60N6O14/c1-36(2)49(51(63)54-37(3)50(62)55-42-16-12-38(13-17-42)35-71-52(64)72-44-20-18-43(19-21-44)58(65)66)56-47(60)24-26-67-28-30-69-32-33-70-31-29-68-27-25-53-46(59)22-23-48(61)57-34-41-10-5-4-8-39(41)14-15-40-9-6-7-11-45(40)57/h4-13,16-21,36-37,49H,22-35H2,1-3H3,(H,53,59)(H,54,63)(H,55,62)(H,56,60)/t37-,49-/m0/s1
InChIKey
SVLALBCQXVXUBB-HNKXTRRSSA-N
Chemical Structure
2D Structure
2D structure of DBCO-PEG4-Val-Ala-PAB-PNP
CAS: 2348405-93-4
CID: 142602497
Formula: C52H60N6O14
MW: 993.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight993.1
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count29
Exact Mass992.41675061
Monoisotopic Mass992.41675061
Topological Polar Surface Area255 Ų
Heavy Atom Count72
Formal Charge0
Complexity1800
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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