Nrc-01

Structural Information

Molecular Formula

C₁₁₃H₁₈₉N₃₅O₂₈

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)C)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN

InChI

InChI=1S/C113H189N35O28/c1-18-61(11)92(146-102(167)75(35-29-41-123-113(119)120)137-101(166)76(36-37-90(157)158)138-103(168)79(44-60(9)10)141-105(170)80(45-68-49-124-71-31-23-22-30-70(68)71)142-100(165)74(34-28-40-122-112(117)118)136-87(154)55-128-98(163)72(32-24-26-38-114)134-83(150)48-116)108(173)130-56-88(155)135-73(33-25-27-39-115)99(164)133-65(15)96(161)127-51-84(151)126-54-89(156)145-94(63(13)20-3)110(175)148-95(64(14)21-4)111(176)147-93(62(12)19-2)109(174)129-52-85(152)125-53-86(153)132-66(16)97(162)140-78(43-59(7)8)104(169)144-82(47-91(159)160)107(172)143-81(46-69-50-121-57-131-69)106(171)139-77(67(17)149)42-58(5)6/h22-23,30-31,49-50,57-66,72-82,92-95,124H,18-21,24-29,32-48,51-56,114-116H2,1-17H3,(H,121,131)(H,125,152)(H,126,151)(H,127,161)(H,128,163)(H,129,174)(H,130,173)(H,132,153)(H,133,164)(H,134,150)(H,135,155)(H,136,154)(H,137,166)(H,138,168)(H,139,171)(H,140,162)(H,141,170)(H,142,165)(H,143,172)(H,144,169)(H,145,156)(H,146,167)(H,147,176)(H,148,175)(H,157,158)(H,159,160)(H4,117,118,122)(H4,119,120,123)/t61-,62-,63-,64-,65-,66-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,92-,93-,94-,95-/m0/s1

InChIKey

UMVDUPSYDKKOEU-RHMYQPPYSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131765