4-[(1-{[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)-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}ethyl)carbamoyl]-4-(4-carboxy-2-{4-carboxy-2-[4-carboxy-2-(4-carboxy-2-{2-[3-(1H-indol-3-yl)-2-[(1-{2-[(5-oxopyrrolidin-2-yl)formamido]acetyl}pyrrolidin-2-yl)formamido]propanamido]-4-methylpentanamido}butanamido)butanamido]butanamido}butanamido)butanoic acid

• ChemBase ID: 155449
• Molecular Formular: C97H124N20O34S2
• Molecular Mass: 2178.26606
• Monoisotopic Mass: 2176.80302315
• SMILES: CC(C)CC(C(=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)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(Cc1ccc(cc1)OS(=O)(=O)O)C(=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)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCC(=O)N1
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCC(=O)N1)CC(C)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)Cc1ccc(cc1)OS(=O)(=O)O
• InChI: InChI=1S/C97H124N20O34S2/c1-49(2)39-68(114-95(145)71(43-54-46-100-59-18-11-9-16-57(54)59)116-97(147)73-19-12-37-117(73)76(120)48-102-85(135)60-24-30-74(118)104-60)93(143)110-65(29-35-81(129)130)91(141)109-64(28-34-80(127)128)90(140)108-63(27-33-79(125)126)89(139)107-62(26-32-78(123)124)88(138)106-61(25-31-77(121)122)87(137)103-50(3)84(134)113-69(41-52-20-22-55(23-21-52)151-153(148,149)150)86(136)101-47-75(119)105-70(42-53-45-99-58-17-10-8-15-56(53)58)94(144)111-66(36-38-152-4)92(142)115-72(44-82(131)132)96(146)112-67(83(98)133)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,60-73,99-100H,12,19,24-44,47-48H2,1-4H3,(H2,98,133)(H,101,136)(H,102,135)(H,103,137)(H,104,118)(H,105,119)(H,106,138)(H,107,139)(H,108,140)(H,109,141)(H,110,143)(H,111,144)(H,112,146)(H,113,134)(H,114,145)(H,115,142)(H,116,147)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,148,149,150)
• InChIKey: WSLIFCVCCVWYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{[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)-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}ethyl)carbamoyl]-4-(4-carboxy-2-{4-carboxy-2-[4-carboxy-2-(4-carboxy-2-{2-[3-(1H-indol-3-yl)-2-[(1-{2-[(5-oxopyrrolidin-2-yl)formamido]acetyl}pyrrolidin-2-yl)formamido]propanamido]-4-methylpentanamido}butanamido)butanamido]butanamido}butanamido)butanoic acid
• IUPAC Traditional name: 4-[(1-{[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)-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}ethyl)carbamoyl]-4-(4-carboxy-2-{4-carboxy-2-[4-carboxy-2-(4-carboxy-2-{2-[3-(1H-indol-3-yl)-2-[(1-{2-[(5-oxopyrrolidin-2-yl)formamido]acetyl}pyrrolidin-2-yl)formamido]propanamido]-4-methylpentanamido}butanamido)butanamido]butanamido}butanamido)butanoic acid
• Synonyms: Gastrin II Sulfated

Database IDs

• CAS Number: 19361-51-4
• MDL Number: MFCD00133360
• PubChem SID: 24895054; 162249587
• PubChem CID: 16133233

CALCULATED PROPERTIES

• Acid pKa: -2.0350962
• H Acceptors: 33
• H Donor: 26
• LogD (pH = 5.5): -16.890705
• LogD (pH = 7.4): -26.843988
• Log P: -5.603855
• Molar Refractivity: 528.7411 cm^3
• Polarizability: 209.19281 Å^3
• Polar Surface Area: 847.98 Å^2
• Rotatable Bonds: 64
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... GAST(2520)

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C97H124N20O34S2

DETAILS

Sigma Aldrich - G1260

Amino Acid Sequence
pGlu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr(SO3H)-Gly-Trp-Met-Asp-Phe-NH2
Biochem/physiol Actions
Gastrin II and Gastrin I are peptide hormones involved in gastrointestinal processes such as the stimulation of gastric (HCl) release.