Schembl30574247

Structural Information

Molecular Formula

C₁₅₉H₂₄₁N₃₉O₄₉S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CN

InChI

InChI=1S/C159H241N39O49S/c1-24-79(15)124(150(238)183-103(57-88-32-27-26-28-33-88)139(227)186-109(70-199)144(232)190-123(78(13)14)158(246)247)191-142(230)100(56-75(7)8)177-130(218)81(17)170-137(225)107(63-119(214)215)180-141(229)106(62-113(161)207)185-154(242)128(86(22)202)196-155(243)129(87(23)203)194-132(220)83(19)172-152(240)126(84(20)200)195-151(239)125(80(16)25-2)192-145(233)110(71-248)187-140(228)105(61-92-66-164-72-169-92)184-153(241)127(85(21)201)193-131(219)82(18)171-136(224)102(59-90-39-45-94(205)46-40-90)179-138(226)101(58-89-37-43-93(204)44-38-89)175-116(210)69-168-146(234)111-35-30-52-197(111)157(245)108(64-120(216)217)176-117(211)68-167-134(222)99(55-74(5)6)181-148(236)121(76(9)10)188-143(231)104(60-91-41-47-95(206)48-42-91)182-149(237)122(77(11)12)189-147(235)112-36-31-53-198(112)156(244)97(34-29-51-165-159(162)163)174-115(209)67-166-133(221)98(54-73(3)4)178-135(223)96(49-50-118(212)213)173-114(208)65-160/h26-28,32-33,37-48,66,72-87,96-112,121-129,199-206,248H,24-25,29-31,34-36,49-65,67-71,160H2,1-23H3,(H2,161,207)(H,164,169)(H,166,221)(H,167,222)(H,168,234)(H,170,225)(H,171,224)(H,172,240)(H,173,208)(H,174,209)(H,175,210)(H,176,211)(H,177,218)(H,178,223)(H,179,226)(H,180,229)(H,181,236)(H,182,237)(H,183,238)(H,184,241)(H,185,242)(H,186,227)(H,187,228)(H,188,231)(H,189,235)(H,190,232)(H,191,230)(H,192,233)(H,193,219)(H,194,220)(H,195,239)(H,196,243)(H,212,213)(H,214,215)(H,216,217)(H,246,247)(H4,162,163,165)/t79-,80-,81-,82-,83-,84+,85+,86+,87+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-,125-,126-,127-,128-,129-/m0/s1

InChIKey

YYNHGVQBKUEFJA-UZUUKBAOSA-N

Compound name

(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 71596997