General Information of the Compound
| Compound ID |
CP0957985
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-16-(2-carboxyethyl)-10-(3-guanidinopropyl)-7,13-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C151H236N52O43S3
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| Molecular Weight |
3564.071
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C151H236N52O43S3/c1-13-72(5)114(141(241)186-94(35-24-51-171-151(164)165)145(245)202-52-26-37-105(202)138(238)197-113(71(3)4)139(239)174-63-109(213)180-88(32-21-48-168-148(158)159)125(225)187-95(119(155)219)55-79-27-16-15-17-28-79)196-110(214)65-173-123(223)87(31-20-47-167-147(156)157)179-108(212)64-175-140(240)116(76(9)206)199-132(232)96(56-80-38-40-83(209)41-39-80)190-130(230)97(57-81-61-172-86-30-19-18-29-84(81)86)188-121(221)75(8)178-137(237)104-36-25-53-203(104)146(246)100(59-107(154)211)192-142(242)115(73(6)14-2)198-133(233)99(60-112(217)218)191-135(235)103-69-249-248-68-102(194-126(226)91(42-44-106(153)210)183-131(231)98(58-82-62-166-70-176-82)189-120(220)74(7)177-124(224)89(33-22-49-169-149(160)161)181-122(222)85(152)66-204)136(236)193-101(67-205)134(234)184-93(46-54-247-12)127(227)182-92(43-45-111(215)216)129(229)201-117(77(10)207)143(243)185-90(34-23-50-170-150(162)163)128(228)200-118(78(11)208)144(244)195-103/h15-19,27-30,38-41,61-62,70-78,85,87-105,113-118,172,204-209H,13-14,20-26,31-37,42-60,63-69,152H2,1-12H3,(H2,153,210)(H2,154,211)(H2,155,219)(H,166,176)(H,173,223)(H,174,239)(H,175,240)(H,177,224)(H,178,237)(H,179,212)(H,180,213)(H,181,222)(H,182,227)(H,183,231)(H,184,234)(H,185,243)(H,186,241)(H,187,225)(H,188,221)(H,189,220)(H,190,230)(H,191,235)(H,192,242)(H,193,236)(H,194,226)(H,195,244)(H,196,214)(H,197,238)(H,198,233)(H,199,232)(H,200,228)(H,201,229)(H,215,216)(H,217,218)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)(H4,164,165,171)/t72-,73-,74-,75-,76+,77+,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-,114-,115-,116-,117-,118-/m0/s1
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| InChIKey |
UXASXYWSFYMYRX-WKVUTWRHSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound