General Information of the Compound
| Compound ID |
CP0577213
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| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15S,18S,21R)-6-(3-amino-3-oxopropyl)-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-carbonyl]amino]-3-hydroxypropanoic acid
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| Structure |
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| Formula |
C46H70N10O14S2
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| Molecular Weight |
1051.256
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CO)C(O)=O)NC(=O)[C@@H]1CCCN1
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| InChI |
InChI=1S/C46H70N10O14S2/c1-23(2)15-31-41(64)49-25(5)38(61)50-30(12-13-37(47)60)40(63)56-36(45(68)54-34(18-57)46(69)70)22-72-20-28(59)19-71-21-35(55-39(62)29-7-6-14-48-29)44(67)52-32(16-24(3)4)42(65)53-33(43(66)51-31)17-26-8-10-27(58)11-9-26/h8-11,23-25,29-36,48,57-58H,6-7,12-22H2,1-5H3,(H2,47,60)(H,49,64)(H,50,61)(H,51,66)(H,52,67)(H,53,65)(H,54,68)(H,55,62)(H,56,63)(H,69,70)/t25-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
MLSGNBASYVMMIP-MNUSCXAMSA-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