Nrc-18

Structural Information

Molecular Formula

C₁₀₇H₁₅₈N₃₂O₂₃

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)CN)O

InChI

InChI=1S/C107H158N32O23/c1-59(2)46-79(99(156)138-85(57-140)104(161)131-78(37-39-86(112)143)97(154)129-76(36-23-45-119-107(115)116)95(152)137-84(51-67-55-117-58-123-67)102(159)134-80(47-63-24-8-6-9-25-63)98(155)124-60(3)61(4)141)133-94(151)75(35-22-44-118-106(113)114)128-96(153)77(38-40-89(146)147)125-88(145)56-122-91(148)72(32-16-19-41-108)132-105(162)90(62(5)142)139-103(160)81(48-64-26-10-7-11-27-64)135-101(158)83(50-66-54-121-71-31-15-13-29-69(66)71)136-93(150)74(34-18-21-43-110)127-92(149)73(33-17-20-42-109)130-100(157)82(126-87(144)52-111)49-65-53-120-70-30-14-12-28-68(65)70/h6-15,24-31,53-55,58-60,62,72-85,90,120-121,140,142H,16-23,32-52,56-57,108-111H2,1-5H3,(H2,112,143)(H,117,123)(H,122,148)(H,124,155)(H,125,145)(H,126,144)(H,127,149)(H,128,153)(H,129,154)(H,130,157)(H,131,161)(H,132,162)(H,133,151)(H,134,159)(H,135,158)(H,136,150)(H,137,152)(H,138,156)(H,139,160)(H,146,147)(H4,113,114,118)(H4,115,116,119)/t60-,62+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,90-/m0/s1

InChIKey

IPVBOVBWPQDFEU-PNQFMWJZSA-N

Compound name

(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131782