2-{[1-(2-{2-[2-({1-[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]-3-phenylpropanamido}-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 133546
• Molecular Formular: C44H61N11O10
• Molecular Mass: 904.02284
• Monoisotopic Mass: 903.46028721
• SMILES: c1ccc(cc1)CC(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• Canonical SMILES: OCC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)
• InChIKey: VCEHWDBVPZFHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-{2-[2-({1-[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]-3-phenylpropanamido}-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{[1-(2-{2-[2-({1-[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]-3-phenylpropanamido}-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
• Synonyms: Bradykinin Fragment 1-8 acetate salt hydrate; [des-Arg9]-缓激肽 乙酸盐 水合物; 缓激肽片断 1-8 乙酸盐 水合物

Database IDs

• MDL Number: MFCD00236892
• PubChem SID: 24891773; 162227823
• PubChem CID: 5128451

CALCULATED PROPERTIES

• Acid pKa: 3.4226813
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -6.575151
• LogD (pH = 7.4): -4.8933673
• Log P: -4.389773
• Molar Refractivity: 244.36 cm^3
• Polarizability: 90.98153 Å^3
• Polar Surface Area: 322.78 Å^2
• Rotatable Bonds: 21
• 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

Pharmacology Properties

• Gene Information: human ... KNG1 (includes EG:3827)(3827)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - B4397

Amino Acid Sequence
Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe
Biochem/physiol Actions
选择性 B1 缓激肽受体激动剂。