4-(2-{2-[2-(2-{2-[(1-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{4-carbamoyl-2-[2-(2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}acetamido)acetamido]butanamido}acetyl)pyrrolidin-2-yl]formamido}acetamido)acetamido]acetamido}acetamido)propanamido]-3-carboxypropanamido}acetamido)acetamido]hexanamido}hexanamido)-4-carbamoylbutanamido]acetyl}pyrrolidin-2-yl)formamido]acetamido}acetamido)-4-carboxybutanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-({[(1-{[({[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}ethyl)carbamoyl]methyl}carbamoyl)butanoic acid

• ChemBase ID: 126150
• Molecular Formular: C132H194N40O49S
• Molecular Mass: 3157.25636
• Monoisotopic Mass: 3155.36390379
• SMILES: CC(C)CC(C(=O)NCC(=O)NCC(=O)NC(CCC(=O)N)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C1CCC(=O)N1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)CCSC)Cc1c[nH]c2c1cccc2)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)N)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C1CCC(=O)N1)CC(C)C)CCC(=O)N)C)CC(=O)O)CCCCN
• InChI: InChI=1S/C132H194N40O49S/c1-66(2)45-84(169-125(214)78-27-34-92(175)156-78)120(209)147-54-96(179)143-60-103(186)158-75(25-32-90(135)173)117(206)152-64-106(189)171-42-15-23-88(171)131(220)150-56-98(181)140-51-93(176)139-52-94(177)141-58-100(183)155-68(4)116(205)168-86(48-112(199)200)121(210)148-55-97(180)142-59-102(185)157-73(21-11-13-40-133)122(211)161-74(22-12-14-41-134)123(212)162-76(26-33-91(136)174)119(208)153-65-107(190)172-43-16-24-89(172)132(221)151-57-99(182)144-61-104(187)159-79(29-36-109(193)194)124(213)164-81(31-38-111(197)198)127(216)165-80(30-37-110(195)196)126(215)163-77(28-35-108(191)192)118(207)149-63-101(184)154-67(3)115(204)146-53-95(178)145-62-105(188)160-85(47-70-50-138-72-20-10-9-19-71(70)72)129(218)166-82(39-44-222-5)128(217)170-87(49-113(201)202)130(219)167-83(114(137)203)46-69-17-7-6-8-18-69/h6-10,17-20,50,66-68,73-89,138H,11-16,21-49,51-65,133-134H2,1-5H3,(H2,135,173)(H2,136,174)(H2,137,203)(H,139,176)(H,140,181)(H,141,177)(H,142,180)(H,143,179)(H,144,182)(H,145,178)(H,146,204)(H,147,209)(H,148,210)(H,149,207)(H,150,220)(H,151,221)(H,152,206)(H,153,208)(H,154,184)(H,155,183)(H,156,175)(H,157,185)(H,158,186)(H,159,187)(H,160,188)(H,161,211)(H,162,212)(H,163,215)(H,164,213)(H,165,216)(H,166,218)(H,167,219)(H,168,205)(H,169,214)(H,170,217)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)
• InChIKey: RZIMNEGTIDYAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-[2-(2-{2-[(1-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{4-carbamoyl-2-[2-(2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}acetamido)acetamido]butanamido}acetyl)pyrrolidin-2-yl]formamido}acetamido)acetamido]acetamido}acetamido)propanamido]-3-carboxypropanamido}acetamido)acetamido]hexanamido}hexanamido)-4-carbamoylbutanamido]acetyl}pyrrolidin-2-yl)formamido]acetamido}acetamido)-4-carboxybutanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-({[(1-{[({[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}ethyl)carbamoyl]methyl}carbamoyl)butanoic acid
• IUPAC Traditional name: big gastrin
• Synonyms: Pro-gastrin; Big gastrin

Database IDs

• CAS Number: 53988-98-0
• PubChem SID: 162220491
• PubChem CID: 71308162; 16132306
• Chemspider ID: 17288965
• Wikipedia Title: Big_gastrin

CALCULATED PROPERTIES

• Acid pKa: 2.845502
• H Acceptors: 51
• H Donor: 44
• LogD (pH = 5.5): -38.220314
• LogD (pH = 7.4): -44.833748
• Log P: -32.383347
• Molar Refractivity: 754.8627 cm^3
• Polarizability: 296.1014 Å^3
• Polar Surface Area: 1392.72 Å^2
• Rotatable Bonds: 104
• Lipinski's Rule of Five: false