4-{2-[6-amino-2-(2-{2-[(1-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-phenylpropanamido]-4-methylpentanamido}-4-methylpentanamido)-5-carbamimidamidopentanamido]-3-carbamoylpropanoyl}pyrrolidin-2-yl)formamido]-3-carbamoylpropanamido}-3-carboxypropanamido)hexanamido]-3-(4-hydroxyphenyl)propanamido}-5-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-5-oxopentanoic acid

• ChemBase ID: 105086
• Molecular Formular: C81H118N20O23
• Molecular Mass: 1739.92382
• Monoisotopic Mass: 1738.86787014
• SMILES: CC(C)CC(NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)CCC(=O)O)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CO)N)Cc1ccccc1)CC(C)C)CC(C)C)CCCNC(=N)N)CC(=O)N)CC(=O)N)CC(=O)O
• InChI: InChI=1S/C81H118N20O23/c1-43(2)34-53(93-71(114)54(35-44(3)4)94-73(116)55(92-67(110)49(83)42-102)36-45-16-7-5-8-17-45)70(113)90-51(21-13-31-88-81(86)87)69(112)98-59(40-64(85)105)79(122)101-33-15-22-61(101)76(119)97-57(39-63(84)104)74(117)96-58(41-66(108)109)75(118)89-50(20-11-12-30-82)68(111)95-56(37-47-24-26-48(103)27-25-47)72(115)91-52(28-29-65(106)107)78(121)100-32-14-23-62(100)77(120)99-60(80(123)124)38-46-18-9-6-10-19-46/h5-10,16-19,24-27,43-44,49-62,102-103H,11-15,20-23,28-42,82-83H2,1-4H3,(H2,84,104)(H2,85,105)(H,89,118)(H,90,113)(H,91,115)(H,92,110)(H,93,114)(H,94,116)(H,95,111)(H,96,117)(H,97,119)(H,98,112)(H,99,120)(H,106,107)(H,108,109)(H,123,124)(H4,86,87,88)
• InChIKey: OXHYRVSBKWIFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[6-amino-2-(2-{2-[(1-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-phenylpropanamido]-4-methylpentanamido}-4-methylpentanamido)-5-carbamimidamidopentanamido]-3-carbamoylpropanoyl}pyrrolidin-2-yl)formamido]-3-carbamoylpropanamido}-3-carboxypropanamido)hexanamido]-3-(4-hydroxyphenyl)propanamido}-5-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-5-oxopentanoic acid
• IUPAC Traditional name: 4-{2-[6-amino-2-(2-{2-[(1-{2-[2-(2-{2-[2-(2-amino-3-hydroxypropanamido)-3-phenylpropanamido]-4-methylpentanamido}-4-methylpentanamido)-5-carbamimidamidopentanamido]-3-carbamoylpropanoyl}pyrrolidin-2-yl)formamido]-3-carbamoylpropanamido}-3-carboxypropanamido)hexanamido]-3-(4-hydroxyphenyl)propanamido}-5-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-5-oxopentanoic acid
• Synonyms: SFLLRNPNDKYEPF; TRAP; Thrombin Receptor Activator Peptide; Ser-Phe-Leu-Leu-Arg-Asn-Pro-Asn-Asp-Lys-Tyr-Glu-Pro-Phe; Thrombin Receptor Activator; SER-PHE-LEU-LEU-ARG-ASN-PRO-ASN-ASP-LYS-TYR-GLU-PRO-PHE

Database IDs

• CAS Number: 137339-65-2
• MDL Number: MFCD00133815
• PubChem SID: 162092520; 24899735
• PubChem CID: 16133232

CALCULATED PROPERTIES

• Acid pKa: 3.0513422
• H Acceptors: 28
• H Donor: 23
• LogD (pH = 5.5): -11.978988
• LogD (pH = 7.4): -12.185277
• Log P: -11.978908
• Molar Refractivity: 448.7495 cm^3
• Polarizability: 171.58736 Å^3
• Polar Surface Area: 713.2 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• 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); 97%
• Compostion: Peptide content, ~70%

DETAILS

MP Biomedicals - 02158734

Purity: 97%

Sigma Aldrich - S7152

Amino Acid Sequence
Ser-Phe-Leu-Leu-Arg-Asn-Pro-Asn-Asp-Lys-Tyr-Glu-Pro-Phe
Biochem/physiol Actions
Thrombin receptor activator