potassium (2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-5-carbamimidamidopentanamido]propanoate

• ChemBase ID: 158525
• Molecular Formular: C41H67KN14O10
• Molecular Mass: 955.15678
• Monoisotopic Mass: 954.48016609
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)N)O.[K+]
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C)CCCNC(=N)N)[C@H](O)C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)N.[K+]
• InChI: InChI=1S/C41H68N14O10.K/c1-21(2)30(53-32(57)26(42)20-25-12-7-6-8-13-25)36(61)51-27(14-9-17-47-40(43)44)33(58)49-22(3)38(63)55-19-11-16-29(55)35(60)54-31(24(5)56)37(62)52-28(15-10-18-48-41(45)46)34(59)50-23(4)39(64)65;/h6-8,12-13,21-24,26-31,56H,9-11,14-20,42H2,1-5H3,(H,49,58)(H,50,59)(H,51,61)(H,52,62)(H,53,57)(H,54,60)(H,64,65)(H4,43,44,47)(H4,45,46,48);/q;+1/p-1/t22-,23-,24+,26-,27-,28-,29-,30-,31-;/m0./s1
• InChIKey: SLOSATQMYBUQQZ-MJFCYXIZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-5-carbamimidamidopentanamido]propanoate
• IUPAC Traditional name: potassium (2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-5-carbamimidamidopentanamido]propanoate
• Synonyms: Furaptra potassium salt

Database IDs

• MDL Number: MFCD03452925
• PubChem SID: 162252661
• PubChem CID: 71312653

CALCULATED PROPERTIES

• Acid pKa: 3.2651308
• H Acceptors: 17
• H Donor: 14
• LogD (pH = 5.5): -10.18187
• LogD (pH = 7.4): -8.503394
• Log P: -6.344461
• Molar Refractivity: 266.534 cm^3
• Polarizability: 91.3308 Å^3
• Polar Surface Area: 405.09 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: light yellow

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: ≥95% (TLC)
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C18H10N2O11K4

DETAILS

Sigma Aldrich - F8426

Application
Fluorescent indicator of Mg2+ concentrations similar to FURA-2. Excitation 360 nm, emission 510 nm.