General Information of the Compound
| Compound ID |
CP0442452
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| Compound Name |
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-methylpentanamide
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| Structure |
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| Formula |
C38H64N12O11
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| Molecular Weight |
865.003
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C38H64N12O11/c1-7-20(5)30(32(40)54)48-36(58)26(15-22-11-12-28(52)27(16-22)50(60)61)47-34(56)24(10-9-13-43-38(41)42)45-29(53)17-44-37(59)31(21(6)8-2)49-35(57)25(14-19(3)4)46-33(55)23(39)18-51/h11-12,16,19-21,23-26,30-31,51-52H,7-10,13-15,17-18,39H2,1-6H3,(H2,40,54)(H,44,59)(H,45,53)(H,46,55)(H,47,56)(H,48,58)(H,49,57)(H4,41,42,43)/t20-,21-,23-,24-,25-,26-,30-,31-/m0/s1
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| InChIKey |
GKKUWIVEDWLPRU-JWNJMICYSA-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