2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-3-methylbutanamido]-5-carbamimidamidopentanamido}-3-methylpentanamide

• ChemBase ID: 131038
• Molecular Formular: C38H65N11O9
• Molecular Mass: 819.991
• Monoisotopic Mass: 819.49667272
• SMILES: CCC(C)C(C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)N
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(CC)C)C(=O)N)CCCNC(=N)N)C(C)C)Cc1ccccc1)NC(=O)C(NC(=O)C(CC(C)C)N)CO
• InChI: InChI=1S/C38H65N11O9/c1-7-22(6)30(31(40)52)49-33(54)25(14-11-15-43-38(41)42)44-37(58)29(21(4)5)48-34(55)26(17-23-12-9-8-10-13-23)45-35(56)28(19-51)47-36(57)27(18-50)46-32(53)24(39)16-20(2)3/h8-10,12-13,20-22,24-30,50-51H,7,11,14-19,39H2,1-6H3,(H2,40,52)(H,44,58)(H,45,56)(H,46,53)(H,47,57)(H,48,55)(H,49,54)(H4,41,42,43)
• InChIKey: QTTOOBGNNKXJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-3-methylbutanamido]-5-carbamimidamidopentanamido}-3-methylpentanamide
• IUPAC Traditional name: 2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-3-methylbutanamido]-5-carbamimidamidopentanamido}-3-methylpentanamide
• Synonyms: Leu-Ser-Ser-Phe-Val-Arg-Ile amide acetate salt

Database IDs

• CAS Number: 148054-14-2
• MDL Number: MFCD00278805
• PubChem SID: 24896299; 162225316
• PubChem CID: 4114879

CALCULATED PROPERTIES

• Acid pKa: 11.352057
• H Acceptors: 13
• H Donor: 13
• LogD (pH = 5.5): -7.3817306
• LogD (pH = 7.4): -5.68914
• Log P: -3.163345
• Molar Refractivity: 223.5019 cm^3
• Polarizability: 83.655426 Å^3
• Polar Surface Area: 346.07 Å^2
• Rotatable Bonds: 26
• 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)