General Information of the Compound
| Compound ID |
CP0942211
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| Compound Name |
NH2-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Sta(S-OH)-A-A-E-F
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| Structure |
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| Formula |
C71H114N16O27
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| Molecular Weight |
1623.778
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
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| InChI |
InChI=1S/C71H114N16O27/c1-10-35(6)57(86-65(107)44(22-26-55(99)100)78-62(104)42(20-24-53(95)96)80-70(112)58(38(9)89)87-61(103)40(73)18-14-15-27-72)69(111)84-48(32-88)67(109)79-43(21-25-54(97)98)64(106)85-56(34(4)5)68(110)82-46(30-50(74)91)66(108)81-45(28-33(2)3)49(90)31-51(92)75-36(7)59(101)76-37(8)60(102)77-41(19-23-52(93)94)63(105)83-47(71(113)114)29-39-16-12-11-13-17-39/h11-13,16-17,33-38,40-49,56-58,88-90H,10,14-15,18-32,72-73H2,1-9H3,(H2,74,91)(H,75,92)(H,76,101)(H,77,102)(H,78,104)(H,79,109)(H,80,112)(H,81,108)(H,82,110)(H,83,105)(H,84,111)(H,85,106)(H,86,107)(H,87,103)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35-,36-,37-,38+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,56-,57-,58-/m0/s1
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| InChIKey |
KPVMIAVXWMUAFM-GPGFBVGASA-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