General Information of the Compound
| Compound ID |
CP0449780
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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-3,5-dinitrophenyl)propanoyl]amino]-3-methylpentanamide
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| Structure |
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| Formula |
C38H63N13O13
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| Molecular Weight |
910
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[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/C38H63N13O13/c1-7-19(5)29(32(40)55)48-36(59)25(13-21-14-26(50(61)62)31(54)27(15-21)51(63)64)47-34(57)23(10-9-11-43-38(41)42)45-28(53)16-44-37(60)30(20(6)8-2)49-35(58)24(12-18(3)4)46-33(56)22(39)17-52/h14-15,18-20,22-25,29-30,52,54H,7-13,16-17,39H2,1-6H3,(H2,40,55)(H,44,60)(H,45,53)(H,46,56)(H,47,57)(H,48,59)(H,49,58)(H4,41,42,43)/t19-,20-,22-,23-,24-,25-,29-,30-/m0/s1
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| InChIKey |
QPZZBDSXYGBOGY-BYMCBNJWSA-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