Pentagastrin
(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 Identity
Pentagastrin
(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
PubChem CID: 9853654
Pentagastrin is an organic molecular entity.
2D Structure
Properties
C37H49N7O9S
Molecular Formula
767.90
Molecular Weight
g/mol
767.3312
Exact Mass
Da
1.5
XLogP
Drug-like (Lipinski: < 5)
276
TPSA
May have limited oral absorption
8
H-Bond Donors
10
H-Bond Acceptors
1310
Complexity
SMILES
Canonical SMILES
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)NIsomeric SMILES
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)NSynonyms(20)
pentagastrin5534-95-2PeptavlonPentagastrinaPentagastrineICI-50123GastrodiagnostPentagastrinumPetogasrinDTXSID3048992AY-6608AY 6608ICI 50123ICI 50,123DTXCID9028918
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Pentagastrin
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