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

• ChemBase ID: 103767
• Molecular Formular: C35H52N10O9
• Molecular Mass: 756.84898
• Monoisotopic Mass: 756.39187329
• SMILES: NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: OCC(C(=O)N1CCCC1C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)
• InChIKey: CRROPKNGCGVIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[2-({1-[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]-3-phenylpropanamido}-3-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-{2-[2-({1-[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl}formamido)acetamido]-3-phenylpropanamido}-3-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: Bradykinin Fragment 1-7; Bradykinin fragment 1-7, mass spec standard; ProteoMass™ Bradykinin Fragment 1-7 MALDI-MS Standard; Arg-Pro-Pro-Gly-Phe-Ser-Pro; BRADYKININ, Fragment 1-7

Database IDs

• CAS Number: 23815-87-4
• MDL Number: MFCD00076262
• PubChem SID: 162090955; 24891606; 24891757
• PubChem CID: 4223795

CALCULATED PROPERTIES

• Acid pKa: 3.2847693
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): -7.6941442
• LogD (pH = 7.4): -6.0131626
• Log P: -5.5088773
• Molar Refractivity: 202.4436 cm^3
• Polarizability: 74.70189 Å^3
• Polar Surface Area: 293.68 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• 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: rat ... Nppa(24602)

Product Information

• Purity: ≥97% (HPLC)
• Packaging: vial of 10 nmol
• Mol. Weight: monoisotopic mol wt 756.3997 Da

DETAILS

Sigma Aldrich - B1651

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

Sigma Aldrich - B4181

Application
Peptide calibration standard for MALDI-MS instruments; 1 vial contains 10 nmols.
Legal Information
ProteoMass is a trademark of Sigma-Aldrich Co. LLC