(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid; acetic acid

• ChemBase ID: 133815
• Molecular Formular: C43H67N11O12
• Molecular Mass: 930.05858
• Monoisotopic Mass: 929.49706664
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N.CC(=O)O
• Canonical SMILES: CC(=O)O.OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N
• InChI: InChI=1S/C41H63N11O10.C2H4O2/c1-24(2)20-28(40(61)62)48-36(57)31-14-8-17-50(31)38(59)29(23-53)49-34(55)27(21-25-10-4-3-5-11-25)47-33(54)22-46-35(56)30-13-7-18-51(30)39(60)32-15-9-19-52(32)37(58)26(42)12-6-16-45-41(43)44;1-2(3)4/h3-5,10-11,24,26-32,53H,6-9,12-23,42H2,1-2H3,(H,46,56)(H,47,54)(H,48,57)(H,49,55)(H,61,62)(H4,43,44,45);1H3,(H,3,4)/t26-,27-,28-,29-,30-,31-,32-;/m0./s1
• InChIKey: XBFMNOKHQZCARQ-XXZMQFNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid; acetic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid; acetic acid
• Synonyms: Arg-Pro-Pro-Gly-Phe-Ser-Pro-Leu; des-Arg9-[Leu8]-Bradykinin acetate salt; des-Arg9-[Leu8]-缓激肽 乙酸盐

Database IDs

• CAS Number: 115035-45-5
• MDL Number: MFCD00133250
• PubChem SID: 162228092
• PubChem CID: 71308721

CALCULATED PROPERTIES

• Acid pKa: 3.4868155
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -6.977843
• LogD (pH = 7.4): -5.29559
• Log P: -4.7920766
• Molar Refractivity: 233.4146 cm^3
• Polarizability: 86.95525 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

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - B6769

Amino Acid Sequence
Arg-Pro-Pro-Gly-Phe-Ser-Pro-Leu
Biochem/physiol Actions
缓激肽受体拮抗剂。