2-[2-(2-{5-carbamimidamido-2-[2-(2-cyclohexylacetamido)-3-phenylpropanamido]pentanamido}-3-hydroxypropanamido)-3-methylbutanamido]pentanediamide

• ChemBase ID: 133051
• Molecular Formular: C36H58N10O8
• Molecular Mass: 758.90792
• Monoisotopic Mass: 758.44390887
• SMILES: CC(C)C(C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CC1CCCCC1
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CC1CCCCC1)CCCNC(=N)N
• InChI: InChI=1S/C36H58N10O8/c1-21(2)30(35(54)43-24(31(38)50)15-16-28(37)48)46-34(53)27(20-47)45-32(51)25(14-9-17-41-36(39)40)44-33(52)26(18-22-10-5-3-6-11-22)42-29(49)19-23-12-7-4-8-13-23/h3,5-6,10-11,21,23-27,30,47H,4,7-9,12-20H2,1-2H3,(H2,37,48)(H2,38,50)(H,42,49)(H,43,54)(H,44,52)(H,45,51)(H,46,53)(H4,39,40,41)
• InChIKey: CQRVUZFZOUAQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{5-carbamimidamido-2-[2-(2-cyclohexylacetamido)-3-phenylpropanamido]pentanamido}-3-hydroxypropanamido)-3-methylbutanamido]pentanediamide
• IUPAC Traditional name: 2-[2-(2-{5-carbamimidamido-2-[2-(2-cyclohexylacetamido)-3-phenylpropanamido]pentanamido}-3-hydroxypropanamido)-3-methylbutanamido]pentanediamide
• Synonyms: Cyclohexylacetyl-Phe-Arg-Ser-Val-Gln amide

Database IDs

• CAS Number: 113584-01-3
• MDL Number: MFCD00076857
• PubChem SID: 162227328; 24892915
• PubChem CID: 4657549

CALCULATED PROPERTIES

• Acid pKa: 11.452506
• H Acceptors: 11
• H Donor: 11
• LogD (pH = 5.5): -4.3995705
• LogD (pH = 7.4): -4.3925853
• Log P: -2.7146993
• Molar Refractivity: 207.9269 cm^3
• Polarizability: 77.08958 Å^3
• Polar Surface Area: 313.81 Å^2
• Rotatable Bonds: 23
• 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)