Ac-c28bc

Structural Information

Molecular Formula

C₁₄₈H₂₂₄N₃₆O₅₆S₂

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)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](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCC(=O)O)CC(C)C)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)C

InChI

InChI=1S/C148H224N36O56S2/c1-14-69(9)117(181-130(222)82(157-73(13)188)37-45-109(197)198)146(238)176-99(61-115(209)210)140(232)173-97(59-108(155)196)137(229)170-95(57-76-26-32-79(191)33-27-76)142(234)184-120(72(12)187)148(240)177-100(62-116(211)212)139(231)171-94(56-75-24-30-78(190)31-25-75)141(233)182-118(70(10)15-2)145(237)175-93(55-74-22-28-77(189)29-23-74)135(227)174-98(60-114(207)208)138(230)169-91(53-67(5)6)133(225)168-90(52-66(3)4)132(224)162-87(39-47-111(201)202)127(219)159-81(21-17-19-51-150)123(215)178-101(63-185)143(235)164-85(36-44-106(153)194)131(223)183-119(71(11)186)147(239)166-84(35-43-105(152)193)125(217)160-83(34-42-104(151)192)124(216)161-86(38-46-110(199)200)126(218)158-80(20-16-18-50-149)122(214)172-96(58-107(154)195)136(228)163-89(41-49-113(205)206)129(221)180-103-65-242-241-64-102(121(156)213)179-134(226)92(54-68(7)8)167-128(220)88(165-144(103)236)40-48-112(203)204/h22-33,66-72,80-103,117-120,185-187,189-191H,14-21,34-65,149-150H2,1-13H3,(H2,151,192)(H2,152,193)(H2,153,194)(H2,154,195)(H2,155,196)(H2,156,213)(H,157,188)(H,158,218)(H,159,219)(H,160,217)(H,161,216)(H,162,224)(H,163,228)(H,164,235)(H,165,236)(H,166,239)(H,167,220)(H,168,225)(H,169,230)(H,170,229)(H,171,231)(H,172,214)(H,173,232)(H,174,227)(H,175,237)(H,176,238)(H,177,240)(H,178,215)(H,179,226)(H,180,221)(H,181,222)(H,182,233)(H,183,223)(H,184,234)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)/t69-,70-,71+,72+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,117-,118-,119-,120-/m0/s1

InChIKey

XXPPOZLFCCXZOK-MXGZECENSA-N

Compound name

(4S)-4-acetamido-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(4R,7S,10S,13S)-4-carbamoyl-10-(2-carboxyethyl)-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 49768323