5-carbamimidamido-2-[2-({1-[2-(2-{2-[(1-{1-[5-carbamimidamido-2-(2,6-diaminohexanamido)pentanoyl]pyrrolidine-2-carbonyl}pyrrolidin-2-yl)formamido]acetamido}-3-phenylpropanamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]pentanoic acid; tris(acetic acid)

• ChemBase ID: 103754
• Molecular Formular: C62H97N17O18
• Molecular Mass: 1368.53668
• Monoisotopic Mass: 1367.71974935
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.NCCCCC(N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)O
• Canonical SMILES: CC(=O)O.CC(=O)O.CC(=O)O.NCCCCC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)Cc1ccccc1)CO)Cc1ccccc1)CCCNC(=N)N)N
• InChI: InChI=1S/C56H85N17O12.3C2H4O2/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62;3*1-2(3)4/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64);3*1H3,(H,3,4)
• InChIKey: HSZIJNSHLOKPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-[2-({1-[2-(2-{2-[(1-{1-[5-carbamimidamido-2-(2,6-diaminohexanamido)pentanoyl]pyrrolidine-2-carbonyl}pyrrolidin-2-yl)formamido]acetamido}-3-phenylpropanamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]pentanoic acid; tris(acetic acid)
• IUPAC Traditional name: 5-carbamimidamido-2-[2-({1-[2-(2-{2-[(1-{1-[5-carbamimidamido-2-(2,6-diaminohexanamido)pentanoyl]pyrrolidine-2-carbonyl}pyrrolidin-2-yl)formamido]acetamido}-3-phenylpropanamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanamido]pentanoic acid; tris(acetic acid)
• Synonyms: Kallidin; Lys-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg; Lys-BRADYKININ

Database IDs

• CAS Number: 342-10-9
• EC Number: 206-438-0
• PubChem SID: 162091342
• PubChem CID: 44134587

CALCULATED PROPERTIES

• Acid pKa: 3.394248
• H Acceptors: 20
• H Donor: 16
• LogD (pH = 5.5): -14.406016
• LogD (pH = 7.4): -12.291319
• Log P: -7.1009636
• Molar Refractivity: 329.6928 cm^3
• Polarizability: 120.08739 Å^3
• Polar Surface Area: 468.9 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02152756

Acetate Salt