2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-3-phenylpropanamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 153522
• Molecular Formular: C44H67N13O9
• Molecular Mass: 922.08448
• Monoisotopic Mass: 921.51847079
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(cc1)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(C)N
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CCCNC(=N)N)NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)C)CCCNC(=N)N)C
• InChI: InChI=1S/C44H67N13O9/c1-25(2)22-32(54-37(60)31(13-8-20-51-44(48)49)53-40(63)35-14-9-21-57(35)41(64)26(3)45)38(61)52-30(12-7-19-50-43(46)47)36(59)55-33(23-27-10-5-4-6-11-27)39(62)56-34(42(65)66)24-28-15-17-29(58)18-16-28/h4-6,10-11,15-18,25-26,30-35,58H,7-9,12-14,19-24,45H2,1-3H3,(H,52,61)(H,53,63)(H,54,60)(H,55,59)(H,56,62)(H,65,66)(H4,46,47,50)(H4,48,49,51)
• InChIKey: NXTLZAZOGADWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-3-phenylpropanamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-(2-{2-[2-(2-{[1-(2-aminopropanoyl)pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-3-phenylpropanamido)-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: α-Bag Cell Peptide 1-7; Ala-Pro-Arg-Leu-Arg-Phe-Tyr

Database IDs

• CAS Number: 87549-54-0
• PubChem SID: 162247661
• PubChem CID: 71311671

CALCULATED PROPERTIES

• Acid pKa: 3.3186197
• H Acceptors: 16
• H Donor: 14
• LogD (pH = 5.5): -7.595597
• LogD (pH = 7.4): -5.899936
• Log P: -4.8544903
• Molar Refractivity: 263.7149 cm^3
• Polarizability: 94.17753 Å^3
• Polar Surface Area: 373.16 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)
• Compostion: Peptide content, ~70%
• Empirical Formula (Hill Notation): C44H67N13O9