General Information of the Compound
| Compound ID |
CP0941552
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| Compound Name |
NH2-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Sta(S-OH)-D-A-E-F
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| Structure |
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| Formula |
C72H114N16O29
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| Molecular Weight |
1667.787
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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](CC(=O)O)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/C72H114N16O29/c1-9-35(6)58(87-65(109)43(21-25-55(100)101)79-62(106)41(19-23-53(96)97)81-71(115)59(37(8)90)88-61(105)39(74)17-13-14-26-73)70(114)85-48(32-89)68(112)80-42(20-24-54(98)99)64(108)86-57(34(4)5)69(113)83-45(29-50(75)92)67(111)82-44(27-33(2)3)49(91)31-51(93)77-46(30-56(102)103)66(110)76-36(7)60(104)78-40(18-22-52(94)95)63(107)84-47(72(116)117)28-38-15-11-10-12-16-38/h10-12,15-16,33-37,39-49,57-59,89-91H,9,13-14,17-32,73-74H2,1-8H3,(H2,75,92)(H,76,110)(H,77,93)(H,78,104)(H,79,106)(H,80,112)(H,81,115)(H,82,111)(H,83,113)(H,84,107)(H,85,114)(H,86,108)(H,87,109)(H,88,105)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,116,117)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1
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| InChIKey |
LBQXLGXDGRWGSD-YMPOIOKSSA-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