General Information of the Compound
| Compound ID |
CP0427029
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| Compound Name |
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide
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| Structure |
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| Formula |
C42H67N11O8
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| Molecular Weight |
854.067
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
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| InChI |
InChI=1S/C42H67N11O8/c1-7-25(6)35(53-40(60)33(19-24(4)5)51-37(57)29(43)22-54)41(61)48-21-34(55)49-30(16-11-17-47-42(45)46)38(58)52-32(18-23(2)3)39(59)50-31(36(44)56)20-27-14-10-13-26-12-8-9-15-28(26)27/h8-10,12-15,23-25,29-33,35,54H,7,11,16-22,43H2,1-6H3,(H2,44,56)(H,48,61)(H,49,55)(H,50,59)(H,51,57)(H,52,58)(H,53,60)(H4,45,46,47)/t25-,29-,30-,31-,32-,33-,35-/m0/s1
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| InChIKey |
NLFNKERNBULOHJ-JKXTZXEVSA-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