2-[2-({1-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)propanamido]acetamido}-3-phenylpropanamido)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 131049
• Molecular Formular: C43H64N14O9
• Molecular Mass: 921.05666
• Monoisotopic Mass: 920.4980697
• SMILES: CC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CCCNC(=N)N)N
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)Cc1ccccc1)C)Cc1ccccc1)C)N
• InChI: InChI=1S/C43H64N14O9/c1-25(52-36(60)29(44)16-9-19-49-42(45)46)35(59)51-24-34(58)54-31(22-27-12-5-3-6-13-27)37(61)53-26(2)40(64)57-21-11-18-33(57)39(63)56-32(23-28-14-7-4-8-15-28)38(62)55-30(41(65)66)17-10-20-50-43(47)48/h3-8,12-15,25-26,29-33H,9-11,16-24,44H2,1-2H3,(H,51,59)(H,52,60)(H,53,61)(H,54,58)(H,55,62)(H,56,63)(H,65,66)(H4,45,46,49)(H4,47,48,50)
• InChIKey: JQMDOEIINUOUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({1-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)propanamido]acetamido}-3-phenylpropanamido)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: 2-[2-({1-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)propanamido]acetamido}-3-phenylpropanamido)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
• Synonyms: [des-Pro3, Ala2,6]-Bradykinin

Database IDs

• CAS Number: 154208-08-9
• MDL Number: MFCD00236888
• PubChem SID: 162225327; 24891704
• PubChem CID: 4447508

CALCULATED PROPERTIES

• Acid pKa: 3.3942506
• H Acceptors: 16
• H Donor: 14
• LogD (pH = 5.5): -9.4002905
• LogD (pH = 7.4): -7.71378
• Log P: -5.240572
• Molar Refractivity: 260.8639 cm^3
• Polarizability: 92.97635 Å^3
• Polar Surface Area: 382.03 Å^2
• Rotatable Bonds: 26
• 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% (HPLC)
• Compostion: Peptide content, ~70%

DETAILS

Sigma Aldrich - B4791

Amino Acid Sequence
Arg-Ala-Gly-Phe-Ala-Pro-Phe-Arg