asparagylalanylcysteinyl-α-glutamylthreonyltyrosylleucylseryl-α-glutamylthreonylhistidyltyrosylleucylleucylcysteinyltyrosylserylthreonyl-α-glutamylisoleucylasparagylglutamic acid

• ChemBase ID: 804404
• Molecular Formular: C112H166N26O41S2
• Molecular Mass: 2596.79604
• Monoisotopic Mass: 2595.11452086
• SMILES: N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(=O)N)[C@@H](C)CC)CCC(=O)O)[C@H](O)C)CO)Cc1ccc(O)cc1)CS)CC(C)C)CC(C)C)Cc1ccc(O)cc1)Cc1c[nH]cn1)[C@H](O)C)CCC(=O)O)CO)CC(C)C)Cc1ccc(O)cc1)[C@H](O)C)CCC(=O)O)CS)C)CC(=O)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)C)CS)CCC(=O)O)Cc1ccc(cc1)O)CC(C)C)CO)CCC(=O)O)Cc1nc[nH]c1)Cc1ccc(cc1)O)CC(C)C)CC(C)C)CS)Cc1ccc(cc1)O)CO)CCC(=O)O)C
• InChI: InChI=1S/C112H166N26O41S2/c1-13-52(8)87(108(174)130-76(42-82(115)148)103(169)122-68(112(178)179)29-33-86(155)156)135-93(159)67(28-32-85(153)154)121-109(175)88(54(10)141)138-105(171)78(45-140)132-101(167)73(38-58-16-22-62(145)23-17-58)127-107(173)80(47-181)134-98(164)71(36-51(6)7)123-96(162)69(34-49(2)3)124-99(165)72(37-57-14-20-61(144)21-15-57)126-102(168)75(40-60-43-116-48-117-60)129-111(177)90(56(12)143)137-94(160)65(26-30-83(149)150)119-104(170)77(44-139)131-97(163)70(35-50(4)5)125-100(166)74(39-59-18-24-63(146)25-19-59)128-110(176)89(55(11)142)136-95(161)66(27-31-84(151)152)120-106(172)79(46-180)133-91(157)53(9)118-92(158)64(113)41-81(114)147/h14-25,43,48-56,64-80,87-90,139-146,180-181H,13,26-42,44-47,113H2,1-12H3,(H2,114,147)(H2,115,148)(H,116,117)(H,118,158)(H,119,170)(H,120,172)(H,121,175)(H,122,169)(H,123,162)(H,124,165)(H,125,166)(H,126,168)(H,127,173)(H,128,176)(H,129,177)(H,130,174)(H,131,163)(H,132,167)(H,133,157)(H,134,164)(H,135,159)(H,136,161)(H,137,160)(H,138,171)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,178,179)/t52-,53-,54+,55+,56+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,87-,88-,89-,90-/m0/s1
• InChIKey: IWVIWUAQRXXCNY-ZPULGUDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: asparagylalanylcysteinyl-α-glutamylthreonyltyrosylleucylseryl-α-glutamylthreonylhistidyltyrosylleucylleucylcysteinyltyrosylserylthreonyl-α-glutamylisoleucylasparagylglutamic acid
• IUPAC Traditional name: asparagylalanylcysteinyl-α-glutamylthreonyltyrosylleucylseryl-α-glutamylthreonylhistidyltyrosylleucylleucylcysteinyltyrosylserylthreonyl-α-glutamylisoleucylasparagylglutamic acid
• Synonyms: N-ACETYL-S-ETHYL-L-CYSTEINE

Database IDs

• CAS Number: 19542-76-8

CALCULATED PROPERTIES

• Acid pKa: 2.768444
• H Acceptors: 43
• H Donor: 40
• LogD (pH = 5.5): -21.009207
• LogD (pH = 7.4): -26.756908
• Log P: -14.965317
• Molar Refractivity: 630.4601 cm^3
• Polarizability: 247.74257 Å^3
• Polar Surface Area: 1100.32 Å^2
• Rotatable Bonds: 82
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%