2-{2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}acetamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}pentanedioic acid

• ChemBase ID: 103817
• Molecular Formular: C43H64N10O12
• Molecular Mass: 913.02806
• Monoisotopic Mass: 912.47051754
• SMILES: CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCNC(=N)N)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CCCNC(=N)N)N)C
• InChI: InChI=1S/C43H64N10O12/c1-23(2)18-31(52-41(63)34(21-26-9-13-28(55)14-10-26)51-37(59)29(44)6-5-17-47-43(45)46)38(60)48-22-35(56)49-33(20-25-7-11-27(54)12-8-25)40(62)53-32(19-24(3)4)39(61)50-30(42(64)65)15-16-36(57)58/h7-14,23-24,29-34,54-55H,5-6,15-22,44H2,1-4H3,(H,48,60)(H,49,56)(H,50,61)(H,51,59)(H,52,63)(H,53,62)(H,57,58)(H,64,65)(H4,45,46,47)
• InChIKey: KZPMXRDAPJXTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}acetamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}pentanedioic acid
• IUPAC Traditional name: 2-{2-[2-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}acetamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}pentanedioic acid
• Synonyms: Arg-Tyr-Leu-Gly-Tyr-Leu-Glu; α-CASEIN, Fragment 90-96

Database IDs

• CAS Number: 83471-49-2
• PubChem SID: 162102915
• PubChem CID: 18413810

CALCULATED PROPERTIES

• Acid pKa: 3.1150646
• H Acceptors: 16
• H Donor: 14
• LogD (pH = 5.5): -4.324744
• LogD (pH = 7.4): -4.4675183
• Log P: -4.3248267
• Molar Refractivity: 244.551 cm^3
• Polarizability: 91.25902 Å^3
• Polar Surface Area: 377.58 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false