1-(1-{2-[6-amino-2-({1-[5-carbamimidamido-2-({1-[1-(4-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)pentanoyl]pyrrolidin-2-yl}formamido)hexanamido]-3-methylpentanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 132704
• Molecular Formular: C56H91N15O13
• Molecular Mass: 1182.41444
• Monoisotopic Mass: 1181.69207805
• SMILES: CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C1CCC(=O)N1
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)C(CC)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)CNC(=O)C1CCC(=O)N1)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C56H91N15O13/c1-5-33(4)45(54(82)70-28-12-19-41(70)53(81)71-29-13-20-42(71)55(83)84)66-47(75)34(14-6-7-23-57)64-48(76)38-16-9-25-67(38)50(78)36(15-8-24-60-56(58)59)65-49(77)39-17-10-26-68(39)52(80)40-18-11-27-69(40)51(79)37(30-32(2)3)63-44(73)31-61-46(74)35-21-22-43(72)62-35/h32-42,45H,5-31,57H2,1-4H3,(H,61,74)(H,62,72)(H,63,73)(H,64,76)(H,65,77)(H,66,75)(H,83,84)(H4,58,59,60)
• InChIKey: JXGBFZMUUPNIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{2-[6-amino-2-({1-[5-carbamimidamido-2-({1-[1-(4-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)pentanoyl]pyrrolidin-2-yl}formamido)hexanamido]-3-methylpentanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1-{2-[6-amino-2-({1-[5-carbamimidamido-2-({1-[1-(4-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)pentanoyl]pyrrolidin-2-yl}formamido)hexanamido]-3-methylpentanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: Bradykinin potentiator B

Database IDs

• CAS Number: 30892-86-5
• EC Number: 250-374-6
• MDL Number: MFCD00076285
• PubChem SID: 162226981; 24891522
• PubChem CID: 3084520

CALCULATED PROPERTIES

• Acid pKa: -1.0000703
• H Acceptors: 17
• H Donor: 11
• LogD (pH = 5.5): -8.587341
• LogD (pH = 7.4): -8.164139
• Log P: -6.022288
• Molar Refractivity: 313.0216 cm^3
• Polarizability: 118.18021 Å^3
• Polar Surface Area: 401.37 Å^2
• Rotatable Bonds: 28
• 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

• Purity: ≥97% (TLC)

DETAILS

Sigma Aldrich - B0507

Amino Acid Sequence
pGlu-Gly-Leu-Pro-Pro-Arg-Pro-Lys-Ile-Pro-Pro