General Information of the Compound
| Compound ID |
CP0911724
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2R)-3-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
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| Formula |
C143H253N45O36S
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| Molecular Weight |
3210.943
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| Canonical SMILES |
CC[C@H](C)[C@H](NC[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C143H253N45O36S/c1-17-80(11)114(139(223)181-98(50-54-110(197)198)120(204)165-73-108(194)169-101(56-66-225-16)129(213)184-104(74-189)134(218)176-92(42-25-31-60-147)126(210)183-103(68-85-71-161-87-38-21-20-37-86(85)87)133(217)185-105(75-190)135(219)175-91(41-24-30-59-146)124(208)174-96(47-36-65-160-143(156)157)125(209)172-90(40-23-29-58-145)123(207)170-88(117(151)201)39-22-28-57-144)162-69-79(10)70-163-136(220)115(81(12)18-2)187-131(215)99(48-52-106(150)192)171-118(202)83(14)166-121(205)95(46-35-64-159-142(154)155)179-137(221)113(78(8)9)186-130(214)94(44-27-33-62-149)173-128(212)100(51-55-111(199)200)178-122(206)89(45-34-63-158-141(152)153)168-107(193)72-164-119(203)97(49-53-109(195)196)177-132(216)102(67-76(4)5)182-127(211)93(43-26-32-61-148)180-140(224)116(82(13)19-3)188-138(222)112(77(6)7)167-84(15)191/h20-21,37-38,71,76-83,88-105,112-116,161-162,189-190H,17-19,22-36,39-70,72-75,144-149H2,1-16H3,(H2,150,192)(H2,151,201)(H,163,220)(H,164,203)(H,165,204)(H,166,205)(H,167,191)(H,168,193)(H,169,194)(H,170,207)(H,171,202)(H,172,209)(H,173,212)(H,174,208)(H,175,219)(H,176,218)(H,177,216)(H,178,206)(H,179,221)(H,180,224)(H,181,223)(H,182,211)(H,183,210)(H,184,213)(H,185,217)(H,186,214)(H,187,215)(H,188,222)(H,195,196)(H,197,198)(H,199,200)(H4,152,153,158)(H4,154,155,159)(H4,156,157,160)/t79-,80+,81+,82+,83+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,112+,113+,114+,115+,116+/m1/s1
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| InChIKey |
CLMQJLVPWMXFKW-ODLFWSBDSA-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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| ChEMBL ID | |||||||||||||||||||
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