General Information of the Compound
| Compound ID |
CP0579112
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| Compound Name |
(3R,6S,9S,12S,15S,18S,21R)-6-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-9-methyl-12,18-bis(2-methylpropyl)-5,8,11,14,17,20,25-heptaoxo-21-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,23-dithia-4,7,10,13,16,19-hexazacyclohexacosane-3-carboxylic acid
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| Structure |
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| Formula |
C44H69N11O11S2
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| Molecular Weight |
992.236
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC1=O)C(O)=O)NC(=O)[C@@H]1CCCN1
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| InChI |
InChI=1S/C44H69N11O11S2/c1-23(2)16-31-39(61)49-25(5)36(58)50-30(9-7-15-48-44(45)46)38(60)55-35(43(65)66)22-68-20-28(57)19-67-21-34(54-37(59)29-8-6-14-47-29)42(64)52-32(17-24(3)4)40(62)53-33(41(63)51-31)18-26-10-12-27(56)13-11-26/h10-13,23-25,29-35,47,56H,6-9,14-22H2,1-5H3,(H,49,61)(H,50,58)(H,51,63)(H,52,64)(H,53,62)(H,54,59)(H,55,60)(H,65,66)(H4,45,46,48)/t25-,29-,30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
JIBAUMAHVNYSFI-LEZLZINTSA-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