2-[2-(2-{2-[2-(6-amino-2-{2-[2-(2-{2-[2-(2-{2-[2-(2-aminoacetamido)-4-carbamoylbutanamido]-4-carbamoylbutanamido}-3-(1H-imidazol-4-yl)propanamido)-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido}acetamido)acetamido]propanamido}hexanamido)-4-carbamoylbutanamido]propanamido}acetamido)-3-carboxypropanamido]-3-methylbutanoic acid

• ChemBase ID: 103855
• Molecular Formular: C62H99N23O21
• Molecular Mass: 1502.59096
• Monoisotopic Mass: 1501.7385873
• SMILES: CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)CN)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(=O)O)C)CCC(=O)N)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CCC(=O)N)CCC(=O)N)Cc1nc[nH]c1)Cc1nc[nH]c1)CC(C)C)C
• InChI: InChI=1S/C62H99N23O21/c1-29(2)17-39(82-59(102)41(19-34-23-69-28-74-34)84-60(103)40(18-33-22-68-27-73-33)83-58(101)38(12-15-45(67)88)81-57(100)36(10-13-43(65)86)77-46(89)21-64)54(97)72-24-47(90)70-25-48(91)75-32(6)53(96)79-35(9-7-8-16-63)56(99)80-37(11-14-44(66)87)55(98)76-31(5)52(95)71-26-49(92)78-42(20-50(93)94)61(104)85-51(30(3)4)62(105)106/h22-23,27-32,35-42,51H,7-21,24-26,63-64H2,1-6H3,(H2,65,86)(H2,66,87)(H2,67,88)(H,68,73)(H,69,74)(H,70,90)(H,71,95)(H,72,97)(H,75,91)(H,76,98)(H,77,89)(H,78,92)(H,79,96)(H,80,99)(H,81,100)(H,82,102)(H,83,101)(H,84,103)(H,85,104)(H,93,94)(H,105,106)
• InChIKey: JHBMEUFCZNDDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{2-[2-(6-amino-2-{2-[2-(2-{2-[2-(2-{2-[2-(2-aminoacetamido)-4-carbamoylbutanamido]-4-carbamoylbutanamido}-3-(1H-imidazol-4-yl)propanamido)-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido}acetamido)acetamido]propanamido}hexanamido)-4-carbamoylbutanamido]propanamido}acetamido)-3-carboxypropanamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[2-(2-{2-[2-(6-amino-2-{2-[2-(2-{2-[2-(2-{2-[2-(2-aminoacetamido)-4-carbamoylbutanamido]-4-carbamoylbutanamido}-3-(1H-imidazol-4-yl)propanamido)-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido}acetamido)acetamido]propanamido}hexanamido)-4-carbamoylbutanamido]propanamido}acetamido)-3-carboxypropanamido]-3-methylbutanoic acid
• Synonyms: Fibronectin Related Peptide; Gly-Gln-Gln-His-His-Leu-Gly-Gly-Ala-Lys-Gln-Ala-Gly-Asp-Val; FIBRINOGEN RELATED PEPTIDE

Database IDs

• CAS Number: 80755-86-8
• PubChem SID: 162103138
• PubChem CID: 25077893

CALCULATED PROPERTIES

• Acid pKa: 3.0950315
• H Acceptors: 25
• H Donor: 23
• LogD (pH = 5.5): -19.433533
• LogD (pH = 7.4): -18.087124
• Log P: -18.145063
• Molar Refractivity: 362.5319 cm^3
• Polarizability: 142.18156 Å^3
• Polar Surface Area: 720.67 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

REFERENCES

• Strong, D.D., et al., Biochemistry, 21: 1414 (1982).
• Kloczewiak, M., et al., Thromb. Res., 29: 249 (1983).