General Information of the Compound
| Compound ID |
CP0509457
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| Compound Name |
(3S)-4-[[(3R,8R,11R,14S,17R,23R)-8-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-17-methyl-2,10,13,16,19,22-hexaoxo-5,6-dithia-1,9,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]amino]-3-[[(2R)-1-[(2R)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C148H227N45O40S2
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| Molecular Weight |
3340.853
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C148H227N45O40S2/c1-12-75(7)115(138(226)182-101(64-112(152)202)128(216)177-97(58-74(5)6)130(218)189-116(76(8)13-2)139(227)190-117(79(11)196)140(228)174-93(27-19-53-165-148(159)160)120(208)173-94(47-48-111(151)201)124(212)171-92(26-18-52-164-147(157)158)123(211)183-103(144(232)233)62-83-37-45-88(200)46-38-83)188-131(219)99(61-82-35-43-87(199)44-36-82)179-127(215)100(63-84-66-161-72-167-84)180-122(210)91(25-17-51-163-146(155)156)172-125(213)96(57-73(3)4)176-119(207)78(10)169-132(220)104(68-194)184-134(222)106-70-234-235-71-107(143(231)192-55-20-28-108(192)135(223)166-67-113(203)168-77(9)118(206)170-90(24-16-50-162-145(153)154)121(209)178-98(126(214)186-106)60-81-33-41-86(198)42-34-81)187-129(217)102(65-114(204)205)181-136(224)110-30-22-56-193(110)142(230)95(23-14-15-49-149)175-133(221)105(69-195)185-137(225)109-29-21-54-191(109)141(229)89(150)59-80-31-39-85(197)40-32-80/h31-46,66,72-79,89-110,115-117,194-200H,12-30,47-65,67-71,149-150H2,1-11H3,(H2,151,201)(H2,152,202)(H,161,167)(H,166,223)(H,168,203)(H,169,220)(H,170,206)(H,171,212)(H,172,213)(H,173,208)(H,174,228)(H,175,221)(H,176,207)(H,177,216)(H,178,209)(H,179,215)(H,180,210)(H,181,224)(H,182,226)(H,183,211)(H,184,222)(H,185,225)(H,186,214)(H,187,217)(H,188,219)(H,189,218)(H,190,227)(H,204,205)(H,232,233)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)/t75-,76+,77+,78-,79+,89+,90-,91-,92-,93-,94-,95+,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109-,110+,115-,116-,117-/m0/s1
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| InChIKey |
ZNPAWFSOBVFMBL-KOLXRGLSSA-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