General Information of the Compound
| Compound ID |
CP0401419
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| Compound Name |
(3S)-4-[[(3R,8S,11S,14R,17S,20R,23S,26R,29S,32R,35S,38R,41S,44R)-8-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-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]carbamoyl]-17,35-bis(3-carbamimidamidopropyl)-26-(hydroxymethyl)-11,29,32-tris[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,23,38,41-tetramethyl-20-(2-methylpropyl)-2,6,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaoxo-1,7,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazabicyclo[42.3.0]heptatetracontan-3-yl]amino]-3-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-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 |
C154H231N47O41
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| Molecular Weight |
3396.83
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@]1(C)NC(=O)CC[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)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C154H231N47O41/c1-12-78(6)120(144(237)196-121(82(10)204)145(238)181-98(26-18-58-172-153(166)167)126(219)180-99(50-52-116(157)210)130(223)178-96(24-16-56-170-151(162)163)127(220)184-102(122(159)215)65-84-32-42-90(206)43-33-84)195-137(230)104(63-77(4)5)186-135(228)109(70-117(158)211)194-149(242)154(11)197-118(212)53-51-101(183-136(229)110(71-119(213)214)191-142(235)115-29-21-61-201(115)147(240)100(22-13-14-54-155)182-139(232)112(74-203)193-143(236)114-28-19-59-199(114)146(239)94(156)64-83-30-40-89(205)41-31-83)148(241)200-60-20-27-113(200)141(234)176-79(7)123(216)174-80(8)124(217)177-95(23-15-55-169-150(160)161)128(221)187-105(66-85-34-44-91(207)45-35-85)132(225)188-106(67-86-36-46-92(208)47-37-86)133(226)192-111(73-202)138(231)175-81(9)125(218)185-103(62-76(2)3)131(224)179-97(25-17-57-171-152(164)165)129(222)190-108(69-88-72-168-75-173-88)134(227)189-107(140(233)198-154)68-87-38-48-93(209)49-39-87/h30-49,72,75-82,94-115,120-121,202-209H,12-29,50-71,73-74,155-156H2,1-11H3,(H2,157,210)(H2,158,211)(H2,159,215)(H,168,173)(H,174,216)(H,175,231)(H,176,234)(H,177,217)(H,178,223)(H,179,224)(H,180,219)(H,181,238)(H,182,232)(H,183,229)(H,184,220)(H,185,218)(H,186,228)(H,187,221)(H,188,225)(H,189,227)(H,190,222)(H,191,235)(H,192,226)(H,193,236)(H,194,242)(H,195,230)(H,196,237)(H,197,212)(H,198,233)(H,213,214)(H4,160,161,169)(H4,162,163,170)(H4,164,165,171)(H4,166,167,172)/t78-,79-,80+,81-,82+,94-,95-,96-,97-,98-,99-,100-,101+,102-,103+,104-,105+,106-,107-,108+,109-,110-,111+,112-,113+,114-,115+,120-,121-,154-/m0/s1
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| InChIKey |
UTHXFGJCCVQERK-FFIDFHKDSA-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