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Acetyl-Lys5-octreotide

CAT: 0931-T83191-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T83191-01Size:5 mg
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CAS Number
173606-11-6
Bioactivity
Acetyl-Lys5-octreotide is a biologically active peptide [1].
Smiles
C(C=1C=2C(NC1)=CC=CC2)[C@H]3NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@@H](NC([C@@H](CC5=CC=CC=C5)N)=O)CSSC[C@@H](C(N[C@@H]([C@@H](C)O)CO)=O)NC(=O)[C@]([C@@H](C)O)(NC(=O)[C@H](CCCCNC(C)=O)NC3=O)[H]
Molecular Formula
C51H68N10O11S2
Molecular Weight
1061.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Acetyl-Lys5-octreotide
CAS Number173606-11-6
PubChem CID139025348
IUPAC Name(4R,7S,10S,13R,16S,19R)-10-(4-acetamidobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular FormulaC51H68N10O11S2
Molecular Weight1061.3
XLogP1.2
Topological Polar Surface Area386
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Heavy Atom Count74
Formal Charge0
Complexity1860
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCNC(=O)C)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O
InChI
InChI=1S/C51H68N10O11S2/c1-29(63)41(26-62)58-50(71)43-28-74-73-27-42(59-45(66)36(52)22-32-14-6-4-7-15-32)49(70)56-39(23-33-16-8-5-9-17-33)47(68)57-40(24-34-25-54-37-19-11-10-18-35(34)37)48(69)55-38(20-12-13-21-53-31(3)65)46(67)61-44(30(2)64)51(72)60-43/h4-11,14-19,25,29-30,36,38-44,54,62-64H,12-13,20-24,26-28,52H2,1-3H3,(H,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,71)(H,59,66)(H,60,72)(H,61,67)/t29-,30-,36-,38+,39+,40-,41-,42+,43+,44+/m1/s1
InChIKey
LADWBGPEYCHCBA-MAKOQCITSA-N
Chemical Structure
2D Structure
2D structure of Acetyl-Lys5-octreotide
CAS: 173606-11-6
CID: 139025348
Formula: C51H68N10O11S2
MW: 1061.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1061.3
XLogP31.2
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Exact Mass1060.45104537
Monoisotopic Mass1060.45104537
Topological Polar Surface Area386 Ų
Heavy Atom Count74
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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