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Sincalide ammonium

CAT: 0127-BUP05116-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05116-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70706-98-8
Synonyms
SQ19844 ammonium, CCK-8 ammonium, Cholecystokinin octapeptide ammonium
Purity
=98%
Smiles
N.CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Chemical Information

Sincalide (ammonium)
CAS Number70706-98-8
PubChem CID145712427
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid;azane
Molecular FormulaC49H65N11O16S3
Molecular Weight1160.3
Topological Polar Surface Area487
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count20
Rotatable Bond Count33
Heavy Atom Count79
Formal Charge0
Complexity2180
SMILES
CSCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)N.N
InChI
InChI=1S/C49H62N10O16S3.H3N/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27;/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74);1H3/t32-,34-,35-,36-,37-,38-,39-;/m0./s1
InChIKey
SKHSHPLUIPFDPM-ITZXPNBCSA-N
Chemical Structure
2D Structure
2D structure of Sincalide (ammonium)
CAS: 70706-98-8
CID: 145712427
Formula: C49H65N11O16S3
MW: 1160.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1160.3
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count20
Rotatable Bond Count33
Exact Mass1159.37728855
Monoisotopic Mass1159.37728855
Topological Polar Surface Area487 Ų
Heavy Atom Count79
Formal Charge0
Complexity2180
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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