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PG 106

CAT: 1601-CCP3066-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1601-CCP3066-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Peptide to PG 106
CAS Number
944111-22-2
Structure Composition
Ac-Nle-cyclo (-Asp-b-Ala-D-2-Nal-Arg-Trp-Lys) -NH2
Purity
> 95%
Form
Lyophilized powder
Molecular Formula
C51H69N13O9
Molecular Weight
1008.19
Storage Conditions
Shipped at 4°C. Store at -20°C for one year.
Light Source
Synthetic

Chemical Information

CID 90488990
CAS Number944111-22-2
PubChem CID90488990
IUPAC Name(3S,6S,9R,16S,24S)-16-(2-acetamidohexanoylamino)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,15,18-hexaoxo-1,4,7,10,14,19-hexazacyclotetracosane-24-carboxamide
Molecular FormulaC51H69N13O9
Molecular Weight1008.2
XLogP1
Topological Polar Surface Area356
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count73
Formal Charge0
Complexity1930
SMILES
CCCCC(C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCNC1=O)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C
InChI
InChI=1S/C51H69N13O9/c1-3-4-15-38(59-30(2)65)47(70)64-42-28-44(67)55-22-10-9-17-37(45(52)68)61-50(73)41(27-34-29-58-36-16-8-7-14-35(34)36)63-48(71)39(18-11-23-57-51(53)54)62-49(72)40(60-43(66)21-24-56-46(42)69)26-31-19-20-32-12-5-6-13-33(32)25-31/h5-8,12-14,16,19-20,25,29,37-42,58H,3-4,9-11,15,17-18,21-24,26-28H2,1-2H3,(H2,52,68)(H,55,67)(H,56,69)(H,59,65)(H,60,66)(H,61,73)(H,62,72)(H,63,71)(H,64,70)(H4,53,54,57)/t37-,38?,39-,40+,41-,42-/m0/s1
InChIKey
ZFZDDBJAFMOQSH-JHMPFZGISA-N
Chemical Structure
2D Structure
2D structure of CID 90488990
CAS: 944111-22-2
CID: 90488990
Formula: C51H69N13O9
MW: 1008.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1008.2
XLogP31
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass1007.53412083
Monoisotopic Mass1007.53412083
Topological Polar Surface Area356 Ų
Heavy Atom Count73
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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