(2S)-6-amino-2-{[(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]pyrrolidin-2-yl]formamido}hexanoic acid

• ChemBase ID: 125721
• Molecular Formular: C60H89N15O13
• Molecular Mass: 1228.44136
• Monoisotopic Mass: 1227.67642798
• 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)N[C@H](C(=O)O)CCCCN
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCCN)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/C60H89N15O13/c1-36(2)30-46(73-56(84)47(32-37-12-4-3-5-13-37)69-51(79)35-67-50(78)34-68-52(80)42(63)31-38-18-22-40(76)23-19-38)55(83)71-44(16-10-28-66-60(64)65)53(81)70-43(14-6-8-26-61)54(82)74-48(33-39-20-24-41(77)25-21-39)58(86)75-29-11-17-49(75)57(85)72-45(59(87)88)15-7-9-27-62/h3-5,12-13,18-25,36,42-49,76-77H,6-11,14-17,26-35,61-63H2,1-2H3,(H,67,78)(H,68,80)(H,69,79)(H,70,81)(H,71,83)(H,72,85)(H,73,84)(H,74,82)(H,87,88)(H4,64,65,66)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: KZTDMJBCZSGHOG-XJIZABAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-{[(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]pyrrolidin-2-yl]formamido}hexanoic acid
• IUPAC Traditional name: α-neoendorphin
• Synonyms: Alpha-Neoendorphin; Alpha-Neoendorphin

Database IDs

• CAS Number: 69671-17-6
• PubChem SID: 162220071
• PubChem CID: 5311003
• Wikipedia Title: Alpha-Neoendorphin

CALCULATED PROPERTIES

• Acid pKa: 3.5755785
• H Acceptors: 19
• H Donor: 17
• LogD (pH = 5.5): -11.70066
• LogD (pH = 7.4): -9.18733
• Log P: -5.5260715
• Molar Refractivity: 334.4178 cm^3
• Polarizability: 126.48613 Å^3
• Polar Surface Area: 470.83 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false