General Information of the Compound
| Compound ID |
CP0885149
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| Compound Name |
(5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidazol-5-yl)methyl)-32-amino-14,17-dibenzyl-20-sec-butyl-5-carbamoyl-23-(carboxymethyl)-8-isobutyl-15-methyl-29-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31-nonaoxo-2-thia-6,9,12,15,18,21,24,27,30-nonaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C57H83N13O14S2
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| Molecular Weight |
1238.502
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
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| InChI |
InChI=1S/C57H83N13O14S2/c1-8-33(4)48(69-54(81)42(28-47(74)75)67-53(80)41(26-36-29-60-31-62-36)66-51(78)39(20-22-86-7)65-50(77)37(58)27-46(72)73)56(83)68-43(24-34-15-11-9-12-16-34)57(84)70(5)44(25-35-17-13-10-14-18-35)55(82)61-30-45(71)63-40(23-32(2)3)52(79)64-38(49(59)76)19-21-85-6/h9-18,29,31-33,37-44,48H,8,19-28,30,58H2,1-7H3,(H2,59,76)(H,60,62)(H,61,82)(H,63,71)(H,64,79)(H,65,77)(H,66,78)(H,67,80)(H,68,83)(H,69,81)(H,72,73)(H,74,75)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,48-/m0/s1
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| InChIKey |
LBXORVSTOAZGDE-WGOGTJSVSA-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