6-amino-2-[2-(2-{[1-(1-{2-[2-({1-[6-amino-2-(2-aminopropanamido)hexanoyl]pyrrolidin-2-yl}formamido)-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoyl}-4-hydroxypyrrolidine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]formamido}-3-hydroxybutanamido)-3-(4-hydroxyphenyl)propanamido]hexanoic acid

• ChemBase ID: 131869
• Molecular Formular: C55H82N12O17
• Molecular Mass: 1183.30978
• Monoisotopic Mass: 1182.59208922
• SMILES: CC(C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C1CC(CN1C(=O)C1CC(CN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C)N)O)O)O
• Canonical SMILES: NCCCCC(C(=O)O)NC(=O)C(NC(=O)C(C(O)C)NC(=O)C1CC(CN1C(=O)C1CC(CN1C(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)C)CCCCN)CO)Cc1ccc(cc1)O)O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C55H82N12O17/c1-29(58)46(74)59-37(8-3-5-19-56)52(80)65-21-7-10-42(65)49(77)63-41(28-68)48(76)62-40(23-32-13-17-34(71)18-14-32)53(81)67-27-36(73)25-44(67)54(82)66-26-35(72)24-43(66)50(78)64-45(30(2)69)51(79)61-39(22-31-11-15-33(70)16-12-31)47(75)60-38(55(83)84)9-4-6-20-57/h11-18,29-30,35-45,68-73H,3-10,19-28,56-58H2,1-2H3,(H,59,74)(H,60,75)(H,61,79)(H,62,76)(H,63,77)(H,64,78)(H,83,84)
• InChIKey: RXYPJGDENAAVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-(2-{[1-(1-{2-[2-({1-[6-amino-2-(2-aminopropanamido)hexanoyl]pyrrolidin-2-yl}formamido)-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoyl}-4-hydroxypyrrolidine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]formamido}-3-hydroxybutanamido)-3-(4-hydroxyphenyl)propanamido]hexanoic acid
• IUPAC Traditional name: 6-amino-2-[2-(2-{[1-(1-{2-[2-({1-[6-amino-2-(2-aminopropanamido)hexanoyl]pyrrolidin-2-yl}formamido)-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanoyl}-4-hydroxypyrrolidine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]formamido}-3-hydroxybutanamido)-3-(4-hydroxyphenyl)propanamido]hexanoic acid
• Synonyms: Ala-Lys-Pro-Ser-Tyr-Hyp-Hyp-Thr-Tyr-Lys

Database IDs

• CAS Number: 119106-85-3
• MDL Number: MFCD00133051
• PubChem SID: 162226146
• PubChem CID: 3591027

CALCULATED PROPERTIES

• LogD (pH = 7.4): -11.548483
• Log P: -9.620693
• Molar Refractivity: 297.2074 cm^3
• Polarizability: 116.959816 Å^3
• Polar Surface Area: 472.27 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false
• Acid pKa: 3.3344963
• H Acceptors: 20
• H Donor: 16
• LogD (pH = 5.5): -13.856193

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

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - A7060

Biochem/physiol Actions
Bioadhesive peptide