(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]butanediamide; trifluoroacetic acid

• ChemBase ID: 155002
• Molecular Formular: C36H58F3N11O10
• Molecular Mass: 861.9086296
• Monoisotopic Mass: 861.43202177
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)N)CCCNC(=N)N)CC(C)C)CC(C)C)Cc1ccccc1)N
• InChI: InChI=1S/C34H57N11O8.C2HF3O2/c1-18(2)13-24(31(51)41-22(11-8-12-40-34(38)39)30(50)42-23(28(37)48)16-27(36)47)44-32(52)25(14-19(3)4)45-33(53)26(43-29(49)21(35)17-46)15-20-9-6-5-7-10-20;3-2(4,5)1(6)7/h5-7,9-10,18-19,21-26,46H,8,11-17,35H2,1-4H3,(H2,36,47)(H2,37,48)(H,41,51)(H,42,50)(H,43,49)(H,44,52)(H,45,53)(H4,38,39,40);(H,6,7)/t21-,22-,23-,24-,25-,26-;/m0./s1
• InChIKey: YICKZNIVMKPQPD-POCCEKOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]butanediamide; trifluoroacetic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]butanediamide; trifluoroacetic acid
• Synonyms: PAR-1 (Protease-Activated Receptor) Selective Activating Peptide; PAR1-AP; SFLLRN-NH2; Ser-Phe-Leu-Leu-Arg-Asn-amide trifluoroacetate salt

Database IDs

• CAS Number: 141923-40-2(freebase)
• MDL Number: MFCD18782166
• PubChem SID: 162249140
• PubChem CID: 71312048

CALCULATED PROPERTIES

• Acid pKa: 11.509161
• H Acceptors: 12
• H Donor: 12
• LogD (pH = 5.5): -7.734496
• LogD (pH = 7.4): -6.0997124
• Log P: -4.0697465
• Molar Refractivity: 203.5998 cm^3
• Polarizability: 75.67282 Å^3
• Polar Surface Area: 339.83 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >2 mg/mL
• Apperance: colorless film

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 ... IGF1R(3480)

Product Information

• Purity: ≥98% (HPLC)
• Linear Formula: C34H57N11O8 · x CF3COOH

DETAILS

Sigma Aldrich - S1820

Amino Acid Sequence
Ser-Phe-Leu-Leu-Arg-Asn-NH2
Biochem/physiol Actions
Thrombin receptor activating peptide (TRAP).