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A 68552

CAT: 0931-T71408-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T71408-01Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112882-74-3
Target
Others
Related Pathways
Others
Bioactivity
A 68552 is a cholecystokinin agonist.
Smiles
C([C@@H](C(N[C@H](C(N[C@H](C(N([C@@H](CC1=CC=CC=C1)C(N)=O)C)=O)CC(O)=O)=O)CCCC)=O)NC(CNC([C@@H](NC(CCC2=CC=C(OS(=O)(=O)O)C=C2)=O)CCCC)=O)=O)C=3C=4C(NC3)=CC=CC4
Molecular Formula
C48H62N8O13S
Molecular Weight
991.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A 68552

cholecystokinin agonist

CAS Number112882-74-3
PubChem CID194986
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Molecular FormulaC48H62N8O13S
Molecular Weight991.1
XLogP1.6
Topological Polar Surface Area329
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count29
Heavy Atom Count70
Formal Charge0
Complexity1850
SMILES
CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC3=CC=CC=C3)NC)NC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O
InChI
InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)44(61)51-29-42(58)53-39(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)45(62)55-40(27-43(59)60)48(65)56-46(63)38(49-3)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,49-50H,4-7,16-17,21,24-27,29H2,1-3H3,(H,51,61)(H,52,57)(H,53,58)(H,54,64)(H,55,62)(H,59,60)(H,56,63,65)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
InChIKey
HTISDDBHNNOAGK-HECCNADXSA-N
Chemical Structure
2D Structure
2D structure of A 68552
CAS: 112882-74-3
CID: 194986
Formula: C48H62N8O13S
MW: 991.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight991.1
XLogP31.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count29
Exact Mass990.41570524
Monoisotopic Mass990.41570524
Topological Polar Surface Area329 Ų
Heavy Atom Count70
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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