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Linaclotide

CAT: 1299-RM-L151500-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-L151500-04Size:100 mg
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CAS Number
851199-59-2
Synonyms
((3S,6R,9S,15R,20R,23S,26S,29R,32R,37R,40S,45aS) -32-amino-40- (2-amino-2-oxoethyl) -26- (2-carboxyethyl) -23- (4-hydroxybenzyl) -9- ((R) -1-hydroxyethyl) -3-methyl-1,4,7,10,13,22,25,28,31,38,41,47-dodecaoxotetracontahydro-19H-37,20- (epiminomethano) -6,29- (methanodithiomethano) pyrrolo[2,1-s][1,2,27,28]tetrathia[5,8,11,14,17,20,23,32,35,38,41]undecaazacyclotritetracontine-15-carbonyl) -L-tyrosine
Molecular Formula
C59H79N15O21S6
Molecular Weight
1526.73
Target Alternative Name
Linaclotide
Product Name Synonym
((3S,6R,9S,15R,20R,23S,26S,29R,32R,37R,40S,45aS) -32-amino-40- (2-amino-2-oxoethyl) -26- (2-carboxyethyl) -23- (4-hydroxybenzyl) -9- ((R) -1-hydroxyethyl) -3-methyl-1,4,7,10,13,22,25,28,31,38,41,47-dodecaoxotetracontahydro-19H-37,20- (epiminomethano) -6,29- (methanodithiomethano) pyrrolo[2,1-s][1,2,27,28]tetrathia[5,8,11,14,17,20,23,32,35,38,41]undecaazacyclotritetracontine-15-carbonyl) -L-tyrosine

Chemical Information

Linaclotide

Linaclotide is a fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys1 and Cys6, between Cys2 and Cys10, and between Cys5 and Cys13. Used for treatment of irritable bowel syndrome accompanied by constipation. It has a role as a guanylate cyclase 2C agonist.

CAS Number851199-59-2
PubChem CID16158208
IUPAC Name(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular FormulaC59H79N15O21S6
Molecular Weight1526.8
XLogP-6.8
Topological Polar Surface Area726
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count28
Rotatable Bond Count13
Heavy Atom Count101
Formal Charge0
Complexity3030
SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O
InChI
InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
InChIKey
KXGCNMMJRFDFNR-WDRJZQOASA-N
Chemical Structure
2D Structure
2D structure of Linaclotide
CAS: 851199-59-2
CID: 16158208
Formula: C59H79N15O21S6
MW: 1526.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1526.8
XLogP3-6.8
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count28
Rotatable Bond Count13
Exact Mass1525.3899216
Monoisotopic Mass1525.3899216
Topological Polar Surface Area726 Ų
Heavy Atom Count101
Formal Charge0
Complexity3030
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-L465880-10MGLinaclotide
HY-17584A-01Linaclotide (acetate)
FL65062-01Linaclotide acetate

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