6-amino-2-[2-(2-{[1-(1-{2-[2-({1-[2-(2-aminopropanamido)-6-(trifluoroacetamido)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: 131004
• Molecular Formular: C57H81F3N12O18
• Molecular Mass: 1279.3178496
• Monoisotopic Mass: 1278.57438847
• 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(CCCCNC(=O)C(F)(F)F)NC(=O)C(C)N)O)O)O
• Canonical SMILES: NCCCCC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(O)C)NC(=O)C1CC(CN1C(=O)C1CC(CN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)C)CCCCNC(=O)C(F)(F)F)CO)O)O
• InChI: InChI=1S/C57H81F3N12O18/c1-29(62)46(79)64-37(8-4-6-20-63-56(90)57(58,59)60)52(85)70-21-7-10-42(70)49(82)68-41(28-73)48(81)67-40(23-32-13-17-34(76)18-14-32)53(86)72-27-36(78)25-44(72)54(87)71-26-35(77)24-43(71)50(83)69-45(30(2)74)51(84)66-39(22-31-11-15-33(75)16-12-31)47(80)65-38(55(88)89)9-3-5-19-61/h11-18,29-30,35-45,73-78H,3-10,19-28,61-62H2,1-2H3,(H,63,90)(H,64,79)(H,65,80)(H,66,84)(H,67,81)(H,68,82)(H,69,83)(H,88,89)
• InChIKey: JSVBNGKZVWYTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-(2-{[1-(1-{2-[2-({1-[2-(2-aminopropanamido)-6-(trifluoroacetamido)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-[2-(2-aminopropanamido)-6-(trifluoroacetamido)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(TFA)-Pro-Ser-Tyr-Hyp-Hyp-Thr-Tyr-Lys

Database IDs

• CAS Number: 125383-20-2
• MDL Number: MFCD00133050
• PubChem SID: 162225282
• PubChem CID: 4558735

CALCULATED PROPERTIES

• Acid pKa: 3.344387
• H Acceptors: 20
• H Donor: 16
• LogD (pH = 5.5): -9.88765
• LogD (pH = 7.4): -8.203031
• Log P: -7.743676
• Molar Refractivity: 307.6614 cm^3
• Polarizability: 119.80318 Å^3
• Polar Surface Area: 475.35 Å^2
• Rotatable Bonds: 32
• 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

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - A7185

Biochem/physiol Actions
Bioadhesive peptide