Pentagastrin

CAT: 0013-GTR19153316-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19153316-01Size:1 mg

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Description

Pentagastrin (also known as Gastrodiagnost, Pentagastrinum, Peptavlon, Petogasrin; CAS number: 5534-95-2) is a compound with a molecular weight of 768.79 Da and a purity of ≥95%.

CAS Number

5534-95-2

Product Name Alternative

Gastrodiagnost, Pentagastrinum, Peptavlon, Petogasrin

Field of Research

Pharmacology & Drug Discovery

Purity

≥95%

Smiles

CC (C) (C) OC (=O) NCCC (=O) NC (CC1=CNC2=CC=CC=C21) C (=O) NC (CCSC) C (=O) NC (CC (=O) O) C (=O) NC (CC3=CC=CC=C3) C (=O) N

Molecular Formula

C37H50N7O9S1

Molecular Weight

768.79

Storage Conditions

Storage Temp: -20°C

Notes

For research use only.

Other Product Names

(3S) -4-[[ (2S) -1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[ (2S) -2-[[ (2S) -3- (1H-indol-3-yl) -2-[3- (2-methylpropoxycarbonylamino) propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

Chemical Information

Pentagastrin

Pentagastrin is an organic molecular entity.

CAS Number	5534-95-2
PubChem CID	9853654
IUPAC Name	(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Molecular Formula	C37H49N7O9S
Molecular Weight	767.9
XLogP	1.5
Topological Polar Surface Area	276
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	22
Heavy Atom Count	54
Formal Charge	0
Complexity	1310

SMILES

CC(C)(C)OC(=O)NCCC(=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

InChI

InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1

InChIKey

NEYNJQRKHLUJRU-DZUOILHNSA-N

Chemical Structure

2D Structure

CAS: 5534-95-2

CID: 9853654

Formula: C37H49N7O9S

MW: 767.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	767.9
XLogP3	1.5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	22
Exact Mass	767.33124734
Monoisotopic Mass	767.33124734
Topological Polar Surface Area	276 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1310
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
4002096.0100	Pentagastrin

Pentagastrin

Chemical Information

Alternative Products

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