Chembl3600951

Structural Information

Molecular Formula

C₁₄₁H₂₂₂N₃₂O₄₃S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C141H222N32O43S/c1-12-74(6)113(169-129(203)92(39-23-29-62-146)152-119(193)88(35-19-25-58-142)154-133(207)104(69-112(190)191)166-132(206)102(67-80-70-149-86-33-17-15-31-83(80)86)165-128(202)97(48-54-109(184)185)155-123(197)94(45-51-106(178)179)158-131(205)103(68-81-71-150-87-34-18-16-32-84(81)87)167-140(214)116(77(9)175)172-118(192)85(148)57-64-217-11)137(211)162-99(50-56-111(188)189)125(199)157-96(47-53-108(182)183)127(201)164-101(66-79-41-43-82(177)44-42-79)135(209)173-117(78(10)176)139(213)160-91(38-22-28-61-145)121(195)153-93(40-24-30-63-147)130(204)170-114(75(7)13-2)138(212)161-98(49-55-110(186)187)124(198)156-95(46-52-107(180)181)126(200)163-100(65-73(4)5)134(208)171-115(76(8)14-3)136(210)159-90(37-21-27-60-144)120(194)151-89(36-20-26-59-143)122(196)168-105(72-174)141(215)216/h15-18,31-34,41-44,70-71,73-78,85,88-105,113-117,149-150,174-177H,12-14,19-30,35-40,45-69,72,142-148H2,1-11H3,(H,151,194)(H,152,193)(H,153,195)(H,154,207)(H,155,197)(H,156,198)(H,157,199)(H,158,205)(H,159,210)(H,160,213)(H,161,212)(H,162,211)(H,163,200)(H,164,201)(H,165,202)(H,166,206)(H,167,214)(H,168,196)(H,169,203)(H,170,204)(H,171,208)(H,172,192)(H,173,209)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,215,216)/t74-,75-,76-,77+,78+,85-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-,114-,115-,116-,117-/m0/s1

InChIKey

CZIOQBGIMPWRFL-MWOCQOIESA-N

Compound name

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 71597777