PEN (human) acetate

Catalog No. : KL-0597578-706

Cas No. : 597578-70-6

Standard English name : (2S,5S,8S,11S,14S,20S,23S,29S)-29-((S)-1-((S)-1-((2S,5S,8S,14S,17S,20S,23S,26S,29S)-20-((1H-imidazol-5-yl)methyl)-29-amino-5-(2-carboxyethyl)-17,23-bis(carboxymethyl)-8-(hydroxymethyl)-2-isobutyl-14-isopropyl-26-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazatriacontan-1-oyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)-5-(3-guanidinopropyl)-8,11,20-triisobutyl-2,23-diisopropyl-14-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazadotriacontane-1,32-dioic acid

Molecular Formula : C₉₇H₁₅₉N₂₇O₃₂

Molecular Weight : 2,215.46

MDL No. : MFCD31544500

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Basic information

GHS
Smiles	C(N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@H](C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](C(=O)O)C(C)C)([C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)C)CC1NC=NC=1)=O
Inchi	InChI=1S/C97H159N27O32/c1-44(2)31-58(82(141)104-39-68(126)107-52(16)79(138)113-59(32-45(3)4)86(145)115-60(33-46(5)6)85(144)110-55(21-18-28-102-97(99)100)84(143)122-77(50(13)14)96(155)156)118-93(152)76(49(11)12)120-70(128)41-103-81(140)56(24-26-71(129)130)112-91(150)66-22-19-29-123(66)95(154)67-23-20-30-124(67)94(153)64(34-47(7)8)119-83(142)57(25-27-72(131)132)111-90(149)65(42-125)109-69(127)40-105-92(151)75(48(9)10)121-89(148)63(37-74(135)136)117-87(146)61(35-54-38-101-43-106-54)116-88(147)62(36-73(133)134)114-80(139)53(17)108-78(137)51(15)98/h38,43-53,55-67,75-77,125H,18-37,39-42,98H2,1-17H3,(H,101,106)(H,103,140)(H,104,141)(H,105,151)(H,107,126)(H,108,137)(H,109,127)(H,110,144)(H,111,149)(H,112,150)(H,113,138)(H,114,139)(H,115,145)(H,116,147)(H,117,146)(H,118,152)(H,119,142)(H,120,128)(H,121,148)(H,122,143)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,155,156)(H4,99,100,102)/t51-,52-,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-,77-/m0/s1
InchiKey	PEIJMGIGWZOADR-UCVVRVGMSA-N
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