General Information of the Compound
| Compound ID |
CP0957946
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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]-methyl-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]-19-butyl-16-(2-carboxyethyl)-10-(3-guanidinopropyl)-7,13-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-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 |
C153H240N52O43S2
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| Molecular Weight |
3560.058
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[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)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C153H240N52O43S2/c1-14-17-33-90-127(227)184-94(47-49-113(217)218)130(230)202-119(79(11)209)145(245)186-92(37-25-52-171-151(162)163)129(229)201-120(80(12)210)146(246)196-104(71-250-249-70-103(137(237)194-102(69-207)135(235)183-90)195-128(228)93(46-48-108(155)212)185-132(232)99(60-84-64-168-72-178-84)190-122(222)76(8)179-126(226)91(36-24-51-170-150(160)161)182-124(224)87(154)68-206)136(236)192-100(62-114(219)220)134(234)199-117(75(7)16-3)144(244)193-101(61-109(156)213)148(248)205-56-28-40-106(205)139(239)180-77(9)123(223)189-98(59-83-63-174-88-34-22-21-32-86(83)88)131(231)191-97(58-82-42-44-85(211)45-43-82)133(233)200-118(78(10)208)142(242)176-65-110(214)181-89(35-23-50-169-149(158)159)125(225)175-66-111(215)197-116(74(6)15-2)143(243)187-95(38-26-53-172-152(164)165)147(247)204-55-29-41-107(204)140(240)198-115(73(4)5)141(241)177-67-112(216)203(13)105(39-27-54-173-153(166)167)138(238)188-96(121(157)221)57-81-30-19-18-20-31-81/h18-22,30-32,34,42-45,63-64,72-80,87,89-107,115-120,174,206-211H,14-17,23-29,33,35-41,46-62,65-71,154H2,1-13H3,(H2,155,212)(H2,156,213)(H2,157,221)(H,168,178)(H,175,225)(H,176,242)(H,177,241)(H,179,226)(H,180,239)(H,181,214)(H,182,224)(H,183,235)(H,184,227)(H,185,232)(H,186,245)(H,187,243)(H,188,238)(H,189,223)(H,190,222)(H,191,231)(H,192,236)(H,193,244)(H,194,237)(H,195,228)(H,196,246)(H,197,215)(H,198,240)(H,199,234)(H,200,233)(H,201,229)(H,202,230)(H,217,218)(H,219,220)(H4,158,159,169)(H4,160,161,170)(H4,162,163,171)(H4,164,165,172)(H4,166,167,173)/t74-,75-,76-,77-,78+,79+,80+,87-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-,117-,118-,119-,120-/m0/s1
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| InChIKey |
ZUFWFYXQALIKPB-ZKQWGIRZSA-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