(3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

• ChemBase ID: 128408
• Molecular Formular: C70H91N15O26
• Molecular Mass: 1558.55644
• Monoisotopic Mass: 1557.62596811
• SMILES: C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N
• Canonical SMILES: CC(C[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](CC(C)C)N)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C70H91N15O26/c1-32(2)19-40(71)61(102)79-47(25-54(90)91)67(108)83-50(28-57(96)97)69(110)85-51(29-58(98)99)70(111)84-49(27-56(94)95)68(109)81-46(24-53(88)89)63(104)75-34(5)60(101)78-44(22-36-15-17-38(86)18-16-36)62(103)74-31-52(87)76-45(23-37-30-73-41-14-10-9-13-39(37)41)65(106)80-43(20-33(3)4)64(105)82-48(26-55(92)93)66(107)77-42(59(72)100)21-35-11-7-6-8-12-35/h6-18,30,32-34,40,42-51,73,86H,19-29,31,71H2,1-5H3,(H2,72,100)(H,74,103)(H,75,104)(H,76,87)(H,77,107)(H,78,101)(H,79,102)(H,80,106)(H,81,109)(H,82,105)(H,83,108)(H,84,111)(H,85,110)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t34-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
• InChIKey: ORZPRFPUQBDMNS-MEHQFLSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: minigastrin
• Synonyms: Minigastrin

Database IDs

• CAS Number: 101212-63-9
• PubChem SID: 162222715
• PubChem CID: 16131008
• Wikipedia Title: Minigastrin

CALCULATED PROPERTIES

• Acid pKa: 2.7517965
• H Acceptors: 27
• H Donor: 22
• LogD (pH = 5.5): -15.872273
• LogD (pH = 7.4): -23.729616
• Log P: -7.597036
• Molar Refractivity: 375.8784 cm^3
• Polarizability: 148.45688 Å^3
• Polar Surface Area: 678.13 Å^2
• Rotatable Bonds: 47
• Lipinski's Rule of Five: false