(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methoxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S)-2-[(2S)-3-(1H-indol-3-yl)-2-{[(2S)-1-(2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]butanoic acid

• ChemBase ID: 156850
• Molecular Formular: C97H124N20O32
• Molecular Mass: 2082.13726
• Monoisotopic Mass: 2080.86905191
• SMILES: C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCOC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1
• Canonical SMILES: COCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)CC(C)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C97H124N20O32/c1-49(2)39-68(114-95(146)71(43-54-46-100-59-18-11-9-16-57(54)59)116-97(148)73-19-12-37-117(73)76(121)48-102-85(136)60-24-30-74(119)104-60)93(144)110-65(29-35-81(130)131)91(142)109-64(28-34-80(128)129)90(141)108-63(27-33-79(126)127)89(140)107-62(26-32-78(124)125)88(139)106-61(25-31-77(122)123)87(138)103-50(3)84(135)113-69(41-52-20-22-55(118)23-21-52)86(137)101-47-75(120)105-70(42-53-45-99-58-17-10-8-15-56(53)58)94(145)111-66(36-38-149-4)92(143)115-72(44-82(132)133)96(147)112-67(83(98)134)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,60-73,99-100,118H,12,19,24-44,47-48H2,1-4H3,(H2,98,134)(H,101,137)(H,102,136)(H,103,138)(H,104,119)(H,105,120)(H,106,139)(H,107,140)(H,108,141)(H,109,142)(H,110,144)(H,111,145)(H,112,147)(H,113,135)(H,114,146)(H,115,143)(H,116,148)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: VNCOEVBLDRYRRR-RNXBIMIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methoxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S)-2-[(2S)-3-(1H-indol-3-yl)-2-{[(2S)-1-(2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]butanoic acid
• IUPAC Traditional name: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methoxypropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S)-2-[(2S)-3-(1H-indol-3-yl)-2-{[(2S)-1-(2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]butanoic acid
• Synonyms: [15-Methoxinine]Gastrin I, human heptadecapeptide; [15-Methoxinine]Little gastrin I, human; [15-O-Methylhomoserine]Little Gastrin I (human); [18-Pyroglutamic acid, 32-methoxinine]Big gastrin I-(18-34)-peptide amide, human; [MOX15]Gastrin I (human); [MOX15]HG-17; [Met15]-Gastrin 1 human

Database IDs

• CAS Number: 85774-38-5
• MDL Number: MFCD00142563
• PubChem SID: 24883489; 162250987
• PubChem CID: 16217846

CALCULATED PROPERTIES

• Acid pKa: 3.2373788
• H Acceptors: 32
• H Donor: 26
• LogD (pH = 5.5): -15.078466
• LogD (pH = 7.4): -25.016577
• Log P: -6.123794
• Molar Refractivity: 512.8209 cm^3
• Polarizability: 202.0179 Å^3
• Polar Surface Area: 813.84 Å^2
• Rotatable Bonds: 62
• 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

Product Information

• Shipped in: wet ice
• Empirical Formula (Hill Notation): C97H124N20O32

DETAILS

Sigma Aldrich - 64683

Antibody Adsorbant
H-pGlu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Mox-Asp-Phe-NH2 (+×NH3)
Other Notes
Biological and immmunological properties1; Reviews on gastrin2,3,4,5