General Information of the Compound
| Compound ID |
CP0481414
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| Compound Name |
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C52H89F3N16O12
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| Molecular Weight |
1187.378
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C52H89F3N16O12/c1-28(2)25-36(41(57)74)68-47(80)38-18-13-23-70(38)40(73)27-62-44(77)33(15-8-10-20-56)66-43(76)31(6)63-42(75)30(5)64-46(79)37(26-29(3)4)69-45(78)34(17-12-22-61-51(58)59)67-48(81)39-19-14-24-71(39)49(82)35(65-32(7)72)16-9-11-21-60-50(83)52(53,54)55/h28-31,33-39H,8-27,56H2,1-7H3,(H2,57,74)(H,60,83)(H,62,77)(H,63,75)(H,64,79)(H,65,72)(H,66,76)(H,67,81)(H,68,80)(H,69,78)(H4,58,59,61)/t30-,31-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
AKOMAGCWNXOCFX-LOIKTUNESA-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