General Information of the Compound
| Compound ID |
CP0490636
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(3S,6S,9S,12S,21S)-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(4-aminobutyl)-3-benzyl-6-(2-carboxyethyl)-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclohenicos-12-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C152H228N42O47
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| Molecular Weight |
3395.743
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C152H228N42O47/c1-75(2)56-101(182-140(230)104(60-85-38-40-88(200)41-39-85)185-145(235)108(71-195)188-147(237)110(73-197)189-149(239)123(78(7)8)193-144(234)107(63-121(214)215)186-146(236)109(72-196)190-151(241)125(82(12)199)194-143(233)105(59-84-30-17-14-18-31-84)187-150(240)124(81(11)198)191-117(207)70-168-131(221)96(44-49-118(208)209)173-114(204)67-165-128(218)90(155)62-87-65-160-74-169-87)138(228)178-97(45-50-119(210)211)132(222)167-69-116(206)174-98(42-47-111(156)201)134(224)171-79(9)126(216)175-99-43-48-113(203)161-54-26-23-36-94(177-139(229)103(58-83-28-15-13-16-29-83)184-137(227)100(46-51-120(212)213)179-135(225)95(176-136(99)226)35-22-25-53-154)133(223)170-80(10)127(217)181-106(61-86-64-163-91-33-20-19-32-89(86)91)141(231)183-102(57-76(3)4)142(232)192-122(77(5)6)148(238)180-93(34-21-24-52-153)130(220)166-68-115(205)172-92(37-27-55-162-152(158)159)129(219)164-66-112(157)202/h13-20,28-33,38-41,64-65,74-82,90,92-110,122-125,163,195-200H,21-27,34-37,42-63,66-73,153-155H2,1-12H3,(H2,156,201)(H2,157,202)(H,160,169)(H,161,203)(H,164,219)(H,165,218)(H,166,220)(H,167,222)(H,168,221)(H,170,223)(H,171,224)(H,172,205)(H,173,204)(H,174,206)(H,175,216)(H,176,226)(H,177,229)(H,178,228)(H,179,225)(H,180,238)(H,181,217)(H,182,230)(H,183,231)(H,184,227)(H,185,235)(H,186,236)(H,187,240)(H,188,237)(H,189,239)(H,190,241)(H,191,207)(H,192,232)(H,193,234)(H,194,233)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H4,158,159,162)/t79-,80-,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,122-,123-,124-,125-/m0/s1
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| InChIKey |
USGYVQLYVVMDIP-NXVYUNJHSA-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