General Information of the Compound
Compound ID |
CP0121046
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Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-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]-4-oxobutanoic acid
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Structure |
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Formula |
C66H112N24O18
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Molecular Weight |
1529.772
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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](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)C(=O)NCC(N)=O
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InChI |
InChI=1S/C66H112N24O18/c1-5-35(3)52(62(107)79-29-47(68)93)89-58(103)41(22-15-25-77-66(73)74)84-60(105)44(28-51(97)98)86-63(108)53(36(4)6-2)90-57(102)40(21-14-24-76-65(71)72)82-49(95)31-78-48(94)30-80-55(100)42(26-37-16-9-7-10-17-37)83-50(96)32-81-56(101)45(33-91)88-59(104)43(27-38-18-11-8-12-19-38)85-61(106)46(34-92)87-54(99)39(67)20-13-23-75-64(69)70/h8,11-12,18-19,35-37,39-46,52-53,91-92H,5-7,9-10,13-17,20-34,67H2,1-4H3,(H2,68,93)(H,78,94)(H,79,107)(H,80,100)(H,81,101)(H,82,95)(H,83,96)(H,84,105)(H,85,106)(H,86,108)(H,87,99)(H,88,104)(H,89,103)(H,90,102)(H,97,98)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,52-,53-/m0/s1
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InChIKey |
YNUWPTLFSONZGL-SIWYQVBTSA-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
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