(2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 126129
• Molecular Formular: C54H77N13O12
• Molecular Mass: 1100.26908
• Monoisotopic Mass: 1099.58146497
• SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C54H77N13O12/c1-32(2)26-41(65-51(76)42(28-33-10-4-3-5-11-33)62-46(71)31-60-45(70)30-61-47(72)38(56)27-34-15-19-36(68)20-16-34)50(75)64-40(13-8-24-59-54(57)58)48(73)63-39(12-6-7-23-55)49(74)66-43(29-35-17-21-37(69)22-18-35)52(77)67-25-9-14-44(67)53(78)79/h3-5,10-11,15-22,32,38-44,68-69H,6-9,12-14,23-31,55-56H2,1-2H3,(H,60,70)(H,61,72)(H,62,71)(H,63,73)(H,64,75)(H,65,76)(H,66,74)(H,78,79)(H4,57,58,59)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
• InChIKey: RTXIYIQLESPXIV-VLOLPVCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: β-neoendorphin
• Synonyms: Beta-Neoendorphin; Beta-Neoendorphin

Database IDs

• CAS Number: 77739-21-0
• PubChem SID: 162220470
• PubChem CID: 122260
• Wikipedia Title: Beta-Neoendorphin

CALCULATED PROPERTIES

• Acid pKa: 3.3034422
• H Acceptors: 17
• H Donor: 15
• LogD (pH = 5.5): -8.006285
• LogD (pH = 7.4): -5.9155354
• Log P: -4.2889857
• Molar Refractivity: 299.8082 cm^3
• Polarizability: 112.69429 Å^3
• Polar Surface Area: 415.71 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false