Dacra-042

Structural Information

Molecular Formula

C₁₄₉H₂₄₄N₄₄O₄₈S₂

SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=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)NC(=O)C)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)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N5CCC[C@H]5C(=O)N)O

InChI

InChI=1S/C149H244N44O48S2/c1-67(2)48-89(180-143(236)115(73(13)14)188-140(233)103-65-243-242-64-102(166-79(20)200)139(232)185-100(62-195)137(230)179-96(56-109(155)205)134(227)177-93(52-71(9)10)132(225)184-101(63-196)138(231)191-118(78(19)199)146(239)186-103)121(214)161-60-111(207)167-83(28-21-23-43-150)122(215)174-92(51-70(7)8)131(224)183-99(61-194)136(229)171-86(37-40-106(152)202)124(217)169-88(39-42-112(208)209)125(218)176-91(50-69(5)6)130(223)178-94(54-81-58-159-66-163-81)133(226)168-84(29-22-24-44-151)123(216)175-90(49-68(3)4)129(222)170-87(38-41-107(153)203)127(220)190-117(77(18)198)145(238)182-98(53-80-33-35-82(201)36-34-80)148(241)193-47-27-32-105(193)141(234)172-85(30-25-45-160-149(157)158)126(219)189-116(76(17)197)144(237)181-97(57-113(210)211)135(228)187-114(72(11)12)142(235)162-59-110(206)164-74(15)120(213)173-95(55-108(154)204)128(221)165-75(16)147(240)192-46-26-31-104(192)119(156)212/h33-36,58,66-78,83-105,114-118,194-199,201H,21-32,37-57,59-65,150-151H2,1-20H3,(H2,152,202)(H2,153,203)(H2,154,204)(H2,155,205)(H2,156,212)(H,159,163)(H,161,214)(H,162,235)(H,164,206)(H,165,221)(H,166,200)(H,167,207)(H,168,226)(H,169,217)(H,170,222)(H,171,229)(H,172,234)(H,173,213)(H,174,215)(H,175,216)(H,176,218)(H,177,227)(H,178,223)(H,179,230)(H,180,236)(H,181,237)(H,182,238)(H,183,224)(H,184,225)(H,185,232)(H,186,239)(H,187,228)(H,188,233)(H,189,219)(H,190,220)(H,191,231)(H,208,209)(H,210,211)(H4,157,158,160)/t74-,75-,76+,77+,78+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,114-,115-,116-,117-,118-/m0/s1

InChIKey

KRSXWFQIZOXHPX-XTWYBNIISA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-16-(2-amino-2-oxoethyl)-7-[(1R)-1-hydroxyethyl]-10,19-bis(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-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)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]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]-5-carbamimidamido-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 138454980