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Sincalide

CAT: 0926-FS41124-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FS41124-02Size:10 mg
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CAS Number
25126-32-3
MDL Number
MFCD00079849
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
Molecular Formula
C49H62N10O16S3
Molecular Weight
1,143.27 g/mol
Controlled
No

Chemical Information

Sincalide

Sincalide is an oligopeptide.

CAS Number25126-32-3
PubChem CID9833444
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
Molecular FormulaC49H62N10O16S3
Molecular Weight1143.3
XLogP-2.6
Topological Polar Surface Area486
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count33
Heavy Atom Count78
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
InChI
InChI=1S/C49H62N10O16S3/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)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
IZTQOLKUZKXIRV-YRVFCXMDSA-N
Chemical Structure
2D Structure
2D structure of Sincalide
CAS: 25126-32-3
CID: 9833444
Formula: C49H62N10O16S3
MW: 1143.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1143.3
XLogP3-2.6
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count33
Exact Mass1142.35073945
Monoisotopic Mass1142.35073945
Topological Polar Surface Area486 Ų
Heavy Atom Count78
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
PT_42077-01Sincalide (Sincalide)
OPPA01039-1MGSincalide - Sincalide Protein
CCP2891-01Sincalide

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