General Information of the Compound
| Compound ID |
CP0954661
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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]-5-guanidino-pentyl]-methyl-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 |
C154H242N52O43S2
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| Molecular Weight |
3574.085
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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)[C@@H](CCCCNC(=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@@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/C154H242N52O43S2/c1-14-17-34-91-128(228)185-95(48-50-114(218)219)131(231)203-120(80(11)210)146(246)187-93(38-27-54-173-153(165)166)130(230)202-121(81(12)211)147(247)197-105(72-251-250-71-104(138(238)195-103(70-208)136(236)184-91)196-129(229)94(47-49-109(156)213)186-133(233)100(61-85-65-169-73-179-85)191-123(223)77(8)180-126(226)92(37-26-53-172-152(163)164)183-125(225)88(155)69-207)137(237)193-101(63-115(220)221)135(235)200-118(76(7)16-3)145(245)194-102(62-110(157)214)149(249)206-57-29-41-107(206)140(240)181-78(9)124(224)190-99(60-84-64-175-89-35-22-21-33-87(84)89)132(232)192-98(59-83-43-45-86(212)46-44-83)134(234)201-119(79(10)209)143(243)178-68-113(217)204(13)106(40-23-24-51-170-150(159)160)139(239)176-67-112(216)198-117(75(6)15-2)144(244)188-96(39-28-55-174-154(167)168)148(248)205-56-30-42-108(205)141(241)199-116(74(4)5)142(242)177-66-111(215)182-90(36-25-52-171-151(161)162)127(227)189-97(122(158)222)58-82-31-19-18-20-32-82/h18-22,31-33,35,43-46,64-65,73-81,88,90-108,116-121,175,207-212H,14-17,23-30,34,36-42,47-63,66-72,155H2,1-13H3,(H2,156,213)(H2,157,214)(H2,158,222)(H,169,179)(H,176,239)(H,177,242)(H,178,243)(H,180,226)(H,181,240)(H,182,215)(H,183,225)(H,184,236)(H,185,228)(H,186,233)(H,187,246)(H,188,244)(H,189,227)(H,190,224)(H,191,223)(H,192,232)(H,193,237)(H,194,245)(H,195,238)(H,196,229)(H,197,247)(H,198,216)(H,199,241)(H,200,235)(H,201,234)(H,202,230)(H,203,231)(H,218,219)(H,220,221)(H4,159,160,170)(H4,161,162,171)(H4,163,164,172)(H4,165,166,173)(H4,167,168,174)/t75-,76-,77-,78-,79+,80+,81+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,116-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
QPFKBUOEZRXXJC-IHMJGMBXSA-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