General Information of the Compound
| Compound ID |
CP0562731
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(3R,6S,9S)-9-(1H-imidazol-5-ylmethyl)-6-methyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-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]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C151H227N41O45S
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| Molecular Weight |
3368.786
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)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]1CSCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)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](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C151H227N41O45S/c1-17-77(10)121(148(235)169-81(14)126(213)177-103(58-87-61-160-91-36-25-24-35-90(87)91)138(225)179-99(54-74(4)5)139(226)189-119(75(6)7)146(233)176-93(37-26-28-50-152)129(216)162-64-112(201)170-92(39-30-52-159-151(156)157)128(215)161-63-111(155)200)191-140(227)101(55-84-31-20-18-21-32-84)180-134(221)97(46-49-117(207)208)175-133(220)94(38-27-29-51-153)173-125(212)79(12)166-124(211)78(11)167-132(219)96(44-47-110(154)199)171-113(202)65-163-130(217)95(45-48-116(205)206)174-136(223)98(53-73(2)3)178-137(224)100(57-86-40-42-89(198)43-41-86)181-143(230)106(67-193)184-145(232)108(69-195)185-147(234)120(76(8)9)190-142(229)105(60-118(209)210)182-144(231)107(68-194)186-150(237)123(83(16)197)192-141(228)102(56-85-33-22-19-23-34-85)183-149(236)122(82(15)196)188-114(203)66-164-131(218)109-70-238-71-115(204)172-104(59-88-62-158-72-165-88)135(222)168-80(13)127(214)187-109/h18-25,31-36,40-43,61-62,72-83,92-109,119-123,160,193-198H,17,26-30,37-39,44-60,63-71,152-153H2,1-16H3,(H2,154,199)(H2,155,200)(H,158,165)(H,161,215)(H,162,216)(H,163,217)(H,164,218)(H,166,211)(H,167,219)(H,168,222)(H,169,235)(H,170,201)(H,171,202)(H,172,204)(H,173,212)(H,174,223)(H,175,220)(H,176,233)(H,177,213)(H,178,224)(H,179,225)(H,180,221)(H,181,230)(H,182,231)(H,183,236)(H,184,232)(H,185,234)(H,186,237)(H,187,214)(H,188,203)(H,189,226)(H,190,229)(H,191,227)(H,192,228)(H,205,206)(H,207,208)(H,209,210)(H4,156,157,159)/t77-,78-,79-,80-,81-,82+,83+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-/m0/s1
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| InChIKey |
NKTABQXNUQPKPN-YFYNTMKYSA-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