Chembl2104402

Structural Information

Molecular Formula

C₁₄₈H₂₄₄N₄₂O₄₇

SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC(C)C)CC(=O)N)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)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](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(=O)N)O

InChI

InChI=1S/C148H244N42O47/c1-69(2)52-91(178-142(232)115(75(13)14)185-127(217)86-30-21-20-22-36-108(202)165-100(65-191)137(227)177-97(59-107(153)201)135(225)175-95(56-73(9)10)133(223)182-102(67-193)139(229)188-116(77(16)194)143(233)171-86)122(212)160-63-110(204)164-84(31-23-25-47-149)123(213)172-94(55-72(7)8)132(222)181-101(66-192)138(228)169-88(41-44-105(151)199)125(215)167-90(43-46-112(206)207)126(216)174-93(54-71(5)6)131(221)176-96(58-82-61-157-68-162-82)134(224)166-85(32-24-26-48-150)124(214)173-92(53-70(3)4)130(220)168-89(42-45-106(152)200)129(219)187-118(79(18)196)145(235)180-99(57-81-37-39-83(198)40-38-81)146(236)190-51-29-35-104(190)140(230)170-87(33-27-49-158-148(155)156)128(218)186-117(78(17)195)144(234)179-98(60-113(208)209)136(226)184-114(74(11)12)141(231)161-62-109(203)163-76(15)121(211)159-64-111(205)183-119(80(19)197)147(237)189-50-28-34-103(189)120(154)210/h37-40,61,68-80,84-104,114-119,191-198H,20-36,41-60,62-67,149-150H2,1-19H3,(H2,151,199)(H2,152,200)(H2,153,201)(H2,154,210)(H,157,162)(H,159,211)(H,160,212)(H,161,231)(H,163,203)(H,164,204)(H,165,202)(H,166,224)(H,167,215)(H,168,220)(H,169,228)(H,170,230)(H,171,233)(H,172,213)(H,173,214)(H,174,216)(H,175,225)(H,176,221)(H,177,227)(H,178,232)(H,179,234)(H,180,235)(H,181,222)(H,182,223)(H,183,205)(H,184,226)(H,185,217)(H,186,218)(H,187,219)(H,188,229)(H,206,207)(H,208,209)(H4,155,156,158)/t76-,77+,78+,79+,80+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,114-,115-,116-,117-,118-,119-/m0/s1

InChIKey

DDPFHDCZUJFNAT-PZPWKVFESA-N

Compound name

(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S)-5-(2-amino-2-oxoethyl)-14-[(1R)-1-hydroxyethyl]-2,11-bis(hydroxymethyl)-8-(2-methylpropyl)-3,6,9,12,15,23-hexaoxo-1,4,7,10,13,16-hexazacyclotricosane-17-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16137771