1331848-79-3

Structural Information

Molecular Formula

C₁₄₆H₂₃₉N₄₅O₄₁

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N

InChI

InChI=1S/C146H239N45O41/c1-23-77(18)115(140(229)185-99(58-84-62-157-68-165-84)131(220)173-87(35-28-46-159-144(151)152)122(211)168-81(22)142(231)232)190-134(223)102(61-112(203)204)182-133(222)101(60-111(201)202)181-126(215)94(53-72(8)9)169-108(197)64-163-120(209)92(51-70(4)5)183-138(227)113(75(14)15)188-135(224)103(66-192)186-117(206)79(20)166-107(196)63-162-119(208)91(50-69(2)3)177-125(214)93(52-71(6)7)170-109(198)65-164-137(226)105-38-31-49-191(105)141(230)90(37-30-48-161-146(155)156)175-123(212)88(36-29-47-160-145(153)154)171-118(207)80(21)167-121(210)86(34-27-45-158-143(149)150)172-124(213)89(43-44-110(199)200)174-129(218)98(57-83-39-41-85(194)42-40-83)179-132(221)100(59-106(148)195)180-128(217)96(55-74(12)13)184-139(228)114(76(16)17)189-136(225)104(67-193)187-130(219)97(56-82-32-25-24-26-33-82)178-127(216)95(54-73(10)11)176-116(205)78(19)147/h24-26,32-33,39-42,62,68-81,86-105,113-115,192-194H,23,27-31,34-38,43-61,63-67,147H2,1-22H3,(H2,148,195)(H,157,165)(H,162,208)(H,163,209)(H,164,226)(H,166,196)(H,167,210)(H,168,211)(H,169,197)(H,170,198)(H,171,207)(H,172,213)(H,173,220)(H,174,218)(H,175,212)(H,176,205)(H,177,214)(H,178,216)(H,179,221)(H,180,217)(H,181,215)(H,182,222)(H,183,227)(H,184,228)(H,185,229)(H,186,206)(H,187,219)(H,188,224)(H,189,225)(H,190,223)(H,199,200)(H,201,202)(H,203,204)(H,231,232)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t77-,78-,79-,80-,81-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-,114-,115-/m0/s1

InChIKey

CKZZWRLZOMPFDB-UKMWEGMOSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxyethyl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 171361239