• ChemBase ID: 103282
• Molecular Formular: C130H204N38O31S2
• Molecular Mass: 2859.37676
• Monoisotopic Mass: 2857.49961394
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(C)O)C(C)C)C(C)O)C(C)C)C(=O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1nc[nH]c1)C(C)C)C)Cc1c[nH]c2c1cccc2)Cc1nc[nH]c1)CC(=O)N)CCCNC(=N)N)Cc1ccc(cc1)O)CCSC)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(C(O)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(C(C)C)N)CC(C)C)C)CC(C)C
• InChI: InChI=1S/C130H204N38O31S2/c1-65(2)47-86(115(185)152-82(108(134)178)38-45-200-17)156-116(186)89(52-77-56-137-63-146-77)150-101(176)62-145-123(193)104(69(9)10)163-110(180)72(14)148-114(184)88(51-76-55-140-81-28-20-19-27-80(76)81)157-117(187)90(53-78-57-138-64-147-78)158-118(188)91(54-97(132)172)151-100(175)61-144-111(181)83(30-23-41-139-130(135)136)154-121(191)95-32-25-43-167(95)128(198)93(50-75-34-36-79(171)37-35-75)160-113(183)85(39-46-201-18)153-112(182)84(29-21-22-40-131)155-125(195)107(74(16)170)165-119(189)87(48-66(3)4)159-124(194)105(70(11)12)164-126(196)106(73(15)169)162-102(177)60-142-98(173)58-141-99(174)59-143-109(179)71(13)149-120(190)94-31-24-42-166(94)127(197)92(49-67(5)6)161-122(192)96-33-26-44-168(96)129(199)103(133)68(7)8/h19-20,27-28,34-37,55-57,63-74,82-96,103-107,140,169-171H,21-26,29-33,38-54,58-62,131,133H2,1-18H3,(H2,132,172)(H2,134,178)(H,137,146)(H,138,147)(H,141,174)(H,142,173)(H,143,179)(H,144,181)(H,145,193)(H,148,184)(H,149,190)(H,150,176)(H,151,175)(H,152,185)(H,153,182)(H,154,191)(H,155,195)(H,156,186)(H,157,187)(H,158,188)(H,159,194)(H,160,183)(H,161,192)(H,162,177)(H,163,180)(H,164,196)(H,165,189)(H4,135,136,139)
• InChIKey: PUBCCFNQJQKCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: GRP; Val-Pro-Leu-Pro-Ala-Gly-Gly-Gly-Thr-Val-Leu-Thr-Lys-Met-Tyr-Pro-Arg-Gly-Asn-His-Trp-Ala-Val-Gly-His-Leu-Met-NH₂; GASTRIN RELEASING PEPTIDE

Database IDs

• CAS Number: 93755-85-2
• PubChem SID: 162090658
• PubChem CID: 23185015

CALCULATED PROPERTIES

• Acid pKa: 9.445099
• H Acceptors: 38
• H Donor: 36
• LogD (pH = 5.5): -20.68027
• LogD (pH = 7.4): -16.847519
• Log P: -11.660154
• Molar Refractivity: 741.6527 cm^3
• Polarizability: 286.91504 Å^3
• Polar Surface Area: 1064.19 Å^2
• Rotatable Bonds: 85
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02151178

Source/Species: Human

REFERENCES

• Spindel, E.R., et al., Proc. Natl. Acad. Sci. USA, 81: 5699, (1984).