1-(6-amino-2-{2-[2-(2-{[1-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)acetamido]-3-carboxypropanamido}-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}hexanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 132755
• Molecular Formular: C40H68N14O16
• Molecular Mass: 1001.05212
• Monoisotopic Mass: 1000.49377217
• SMILES: CC(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)N
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CCCNC(=N)N)N)CC(=O)O)CO)C)CO)CO
• InChI: InChI=1S/C40H68N14O16/c1-20(31(61)50-24(17-55)35(65)51-25(18-56)34(64)49-22(8-2-3-11-41)37(67)54-14-6-10-28(54)39(69)70)47-36(66)27-9-5-13-53(27)38(68)26(19-57)52-33(63)23(15-30(59)60)48-29(58)16-46-32(62)21(42)7-4-12-45-40(43)44/h20-28,55-57H,2-19,41-42H2,1H3,(H,46,62)(H,47,66)(H,48,58)(H,49,64)(H,50,61)(H,51,65)(H,52,63)(H,59,60)(H,69,70)(H4,43,44,45)
• InChIKey: JMBLPSUDFRAOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-2-{2-[2-(2-{[1-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)acetamido]-3-carboxypropanamido}-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}hexanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(6-amino-2-{2-[2-(2-{[1-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)acetamido]-3-carboxypropanamido}-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}hexanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: Arg-Gly-Asp-Ser-Pro-Ala-Ser-Ser-Lys-Pro

Database IDs

• CAS Number: 91575-25-6
• MDL Number: MFCD00076453
• PubChem SID: 24891126; 162227032
• PubChem CID: 5127846

CALCULATED PROPERTIES

• Acid pKa: 3.1044657
• H Acceptors: 21
• H Donor: 17
• LogD (pH = 5.5): -16.362968
• LogD (pH = 7.4): -14.679239
• Log P: -14.212081
• Molar Refractivity: 248.4627 cm^3
• Polarizability: 93.456505 Å^3
• Polar Surface Area: 493.55 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

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 ... FN1(2335)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - A6677

Amino Acid Sequence
Arg-Gly-Asp-Ser-Pro-Ala-Ser-Ser-Lys-Pro
Biochem/physiol Actions
Inhibits fibronectin binding to fibroblasts.