General Information of the Compound
| Compound ID |
CP0414738
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| Compound Name |
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C60H103N23O14S
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| Molecular Weight |
1402.698
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(N)=O
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| InChI |
InChI=1S/C60H103N23O14S/c1-33(2)27-40(78-51(90)37(12-6-21-70-59(65)66)75-56(95)45-16-10-25-83(45)57(96)38(13-7-22-71-60(67)68)76-49(88)35(62)17-18-46(63)85)52(91)80-42(31-84)54(93)79-41(28-34-29-69-32-73-34)53(92)74-36(11-4-5-20-61)50(89)72-30-47(86)81-23-9-15-44(81)55(94)77-39(19-26-98-3)58(97)82-24-8-14-43(82)48(64)87/h29,32-33,35-45,84H,4-28,30-31,61-62H2,1-3H3,(H2,63,85)(H2,64,87)(H,69,73)(H,72,89)(H,74,92)(H,75,95)(H,76,88)(H,77,94)(H,78,90)(H,79,93)(H,80,91)(H4,65,66,70)(H4,67,68,71)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
LZXWGFFYJBBZHC-SLUWFFAESA-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