General Information of the Compound
| Compound ID |
CP0449781
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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-(diethoxyphosphorylmethyl)phenyl]propanoyl]amino]-3-methylpentanamide
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| Structure |
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| Formula |
C43H76N11O11P
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| Molecular Weight |
954.121
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| Canonical SMILES |
CCOP(=O)(Cc1ccc(C[C@H](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(=O)N[C@@H]([C@@H](C)CC)C(N)=O)cc1)OCC
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| InChI |
InChI=1S/C43H76N11O11P/c1-9-26(7)35(37(45)57)53-41(61)33(21-28-15-17-29(18-16-28)24-66(63,64-11-3)65-12-4)52-39(59)31(14-13-19-48-43(46)47)50-34(56)22-49-42(62)36(27(8)10-2)54-40(60)32(20-25(5)6)51-38(58)30(44)23-55/h15-18,25-27,30-33,35-36,55H,9-14,19-24,44H2,1-8H3,(H2,45,57)(H,49,62)(H,50,56)(H,51,58)(H,52,59)(H,53,61)(H,54,60)(H4,46,47,48)/t26-,27-,30-,31-,32-,33-,35-,36-/m0/s1
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| InChIKey |
NLUAPICRJMGJLG-XMEQMGJFSA-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