1-(1-{3-methyl-2-[(1-{1-[2-({1-[1-(4-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidine-2-carbonyl}pyrrolidin-2-yl)formamido]pentanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 155186
• Molecular Formular: C51H77N11O13
• Molecular Mass: 1052.22298
• Monoisotopic Mass: 1051.57023158
• SMILES: CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C1CCC(=O)N1
• Canonical SMILES: CCC(C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)CNC(=O)C1CCC(=O)N1)CC(C)C)C
• InChI: InChI=1S/C51H77N11O13/c1-5-30(4)42(50(73)61-24-10-16-37(61)49(72)62-25-11-17-38(62)51(74)75)56-45(68)34-13-7-22-59(34)47(70)35-14-8-20-57(35)41(65)28-53-44(67)33-12-6-21-58(33)48(71)36-15-9-23-60(36)46(69)32(26-29(2)3)55-40(64)27-52-43(66)31-18-19-39(63)54-31/h29-38,42H,5-28H2,1-4H3,(H,52,66)(H,53,67)(H,54,63)(H,55,64)(H,56,68)(H,74,75)
• InChIKey: QWJCUHXRTRCBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{3-methyl-2-[(1-{1-[2-({1-[1-(4-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidine-2-carbonyl}pyrrolidin-2-yl)formamido]pentanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1-{3-methyl-2-[(1-{1-[2-({1-[1-(4-methyl-2-{2-[(5-oxopyrrolidin-2-yl)formamido]acetamido}pentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidine-2-carbonyl}pyrrolidin-2-yl)formamido]pentanoyl}pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: Bradykinin potentiator C

Database IDs

• CAS Number: 30953-20-9
• MDL Number: MFCD00076286
• PubChem SID: 24891528; 162249324
• PubChem CID: 4597608

CALCULATED PROPERTIES

• Acid pKa: 3.678941
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -4.989374
• LogD (pH = 7.4): -6.48417
• Log P: -3.1702206
• Molar Refractivity: 265.4788 cm^3
• Polarizability: 103.73736 Å^3
• Polar Surface Area: 304.66 Å^2
• Rotatable Bonds: 19
• 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)
• Empirical Formula (Hill Notation): C51H77N11O13

DETAILS

Sigma Aldrich - B0632

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