General Information of the Compound
| Compound ID |
CP0543073
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| Compound Name |
(3S)-4-[[(2S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C57H95N19O15
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| Molecular Weight |
1286.505
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C57H95N19O15/c1-5-31(3)46(54(90)67-26-41(59)78)75-52(88)37(20-14-22-65-57(62)63)72-53(89)39(25-45(82)83)73-55(91)47(32(4)6-2)76-51(87)36(19-13-21-64-56(60)61)70-43(80)28-66-42(79)27-68-49(85)38(24-34-17-11-8-12-18-34)71-44(81)29-69-50(86)40(30-77)74-48(84)35(58)23-33-15-9-7-10-16-33/h7,9-10,15-16,31-32,34-40,46-47,77H,5-6,8,11-14,17-30,58H2,1-4H3,(H2,59,78)(H,66,79)(H,67,90)(H,68,85)(H,69,86)(H,70,80)(H,71,81)(H,72,89)(H,73,91)(H,74,84)(H,75,88)(H,76,87)(H,82,83)(H4,60,61,64)(H4,62,63,65)/t31-,32-,35+,36-,37-,38-,39-,40-,46-,47-/m0/s1
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| InChIKey |
TYQSYHRTXBWASF-HPDRQMROSA-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