Pentagastrin

C₃₇H₄₉N₇O₉SCAS 5534-95-2767.90 g/mol

Open in Covalent MOL file

Amide Carbamate Carboxylic acid Sulfide

Properties

Molecular formula: C₃₇H₄₉N₇O₉S
Molar mass: 767.90 g/mol
Exact mass: 767.3312 Da
logP: 1.52Crippen estimate
Polar surface area: 250.9 Å²
H-bond donors / acceptors: 8 / 9
Rotatable bonds: 20
Stereocentres: S, S, S, Sin SMILES atom order

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

5534-95-2

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

InChIKey

NEYNJQRKHLUJRU-DZUOILHNSA-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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Pentagastrin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sincalide25126-32-366 % similar Ceruletide17650-98-563 % similar Gastrin I human10047-33-357 % similar H-Ala-gln-asp-phe-val-gln-trp-leu-met-asn-thr-oh64790-15-451 % similar Boc-L-beta-homotryptophan229639-48-951 % similar Met-glu-his-phe-arg-trp-gly4037-01-848 % similar Eptifibatide148031-34-947 % similar Eptifibatide188627-80-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook