2,6-diamino-N-{5-amino-1-[(4-carbamimidamido-1-{[1-({1-[(4-carbamimidamido-1-{[1-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]pentyl}hexanamide

• ChemBase ID: 133092
• Molecular Formular: C40H78N18O11
• Molecular Mass: 987.16132
• Monoisotopic Mass: 986.60974541
• SMILES: CC(C(C(=O)NC(CO)C(=O)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CO)C(O)C)C)CCCNC(=N)N)C)C)CCCNC(=N)N)NC(=O)C(CCCCN)N
• InChI: InChI=1S/C40H78N18O11/c1-20(52-36(67)27(14-10-18-50-40(47)48)56-37(68)25(12-6-8-16-42)55-34(65)24(43)11-5-7-15-41)31(62)51-21(2)32(63)54-26(13-9-17-49-39(45)46)35(66)53-22(3)33(64)58-29(23(4)60)38(69)57-28(19-59)30(44)61/h20-29,59-60H,5-19,41-43H2,1-4H3,(H2,44,61)(H,51,62)(H,52,67)(H,53,66)(H,54,63)(H,55,65)(H,56,68)(H,57,69)(H,58,64)(H4,45,46,49)(H4,47,48,50)
• InChIKey: FDCBNCDCLDMQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-N-{5-amino-1-[(4-carbamimidamido-1-{[1-({1-[(4-carbamimidamido-1-{[1-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]pentyl}hexanamide
• IUPAC Traditional name: 2,6-diamino-N-{5-amino-1-[(4-carbamimidamido-1-{[1-({1-[(4-carbamimidamido-1-{[1-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]pentyl}hexanamide
• Synonyms: Lys-Lys-Arg-Ala-Ala-Arg-Ala-Thr-Ser amide; Myosin Light Chain Kinase Fragment 11-19 amide

Database IDs

• CAS Number: 119386-39-9
• MDL Number: MFCD00076722
• PubChem SID: 24896310; 162227369
• PubChem CID: 3980

CALCULATED PROPERTIES

• Acid pKa: 11.469396
• H Acceptors: 20
• H Donor: 20
• LogD (pH = 5.5): -22.810986
• LogD (pH = 7.4): -20.279657
• Log P: -9.97253
• Molar Refractivity: 269.6809 cm^3
• Polarizability: 97.47272 Å^3
• Polar Surface Area: 518.21 Å^2
• Rotatable Bonds: 35
• 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 - L2275

Amino Acid Sequence
Lys-Lys-Arg-Ala-Ala-Arg-Ala-Thr-Ser-NH2