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Gap 27

CAT: 0607-A1045-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-A1045-5Size:5 mg
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Description
Selective gap junction blocker
CAS Number
198284-64-9
Product Name Alternative
Gap 27
Sequence
Ser-Arg-Pro-Thr-Glu-Lys-Thr-Ile-Phe-Ile-Ile
Field of Research
Cancer Biology Cancer Biology Peptides Neuroscience Gap Junction Neuroscience Neuroscience Peptides Cardiovascular Other Signal Transduction
Purity
0.9764
Form
A solid
Solubility
insoluble in EtOH; ≥5 mg/mL in H2O; ≥65.25 mg/mL in DMSO
Smiles
CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CO)N
Molecular Formula
C60H101N15O17
Molecular Weight
1304.55
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at -20°C.

Chemical Information

Gap 27
CAS Number198284-64-9
PubChem CID9920128
IUPAC Name(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
Molecular FormulaC60H101N15O17
Molecular Weight1304.5
XLogP-6.2
Topological Polar Surface Area534
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count42
Heavy Atom Count92
Formal Charge0
Complexity2480
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C60H101N15O17/c1-9-31(4)44(54(86)69-41(29-36-19-13-12-14-20-36)52(84)70-45(32(5)10-2)55(87)72-46(59(91)92)33(6)11-3)71-57(89)48(35(8)78)73-51(83)38(21-15-16-26-61)66-50(82)39(24-25-43(79)80)67-56(88)47(34(7)77)74-53(85)42-23-18-28-75(42)58(90)40(22-17-27-65-60(63)64)68-49(81)37(62)30-76/h12-14,19-20,31-35,37-42,44-48,76-78H,9-11,15-18,21-30,61-62H2,1-8H3,(H,66,82)(H,67,88)(H,68,81)(H,69,86)(H,70,84)(H,71,89)(H,72,87)(H,73,83)(H,74,85)(H,79,80)(H,91,92)(H4,63,64,65)/t31-,32-,33-,34+,35+,37-,38-,39-,40-,41-,42-,44-,45-,46-,47-,48-/m0/s1
InChIKey
SXRAPDIXXYFGJG-MDAHIHQXSA-N
Chemical Structure
2D Structure
2D structure of Gap 27
CAS: 198284-64-9
CID: 9920128
Formula: C60H101N15O17
MW: 1304.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1304.5
XLogP3-6.2
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count42
Exact Mass1303.74998681
Monoisotopic Mass1303.74998681
Topological Polar Surface Area534 Ų
Heavy Atom Count92
Formal Charge0
Complexity2480
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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