General Information of the Compound
| Compound ID |
CP0578391
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| Compound Name |
(2S)-5-amino-2-[[(3R,11R,14S,17S,20S,23S)-17,20-bis(3-amino-3-oxopropyl)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(3R,6S,9S,12S,15S,18S,21R)-6-(3-carbamimidamidopropyl)-21-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-15-[(4-hydroxyphenyl)methyl]-9-methyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-5,8,11,14,17,20,25-heptaoxo-1,23-dithia-4,7,10,13,16,19-hexazacyclohexacosane-3-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-14-[(4-hydroxyphenyl)methyl]-2,7,13,16,19,22-hexaoxo-5,9-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-11-carbonyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C94H141N25O28S5
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| Molecular Weight |
2229.644
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| Canonical SMILES |
CSCC[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)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CSCC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O)NC(=O)[C@@H](N)CCC(N)=O
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| InChI |
InChI=1S/C94H141N25O28S5/c1-46(2)34-61-82(135)111-62(35-49-13-17-51(121)18-14-49)83(136)106-59(29-33-148-6)78(131)103-48(5)76(129)104-56(10-7-30-102-94(100)101)79(132)114-67(44-151-39-53(123)38-149-42-65(86(139)109-61)113-77(130)55(95)21-25-71(96)125)87(140)112-64(37-120)91(144)118-31-9-12-70(118)89(142)117-75(47(3)4)90(143)116-68-45-152-41-54(124)40-150-43-66(85(138)108-60(93(146)147)24-28-74(99)128)115-84(137)63(36-50-15-19-52(122)20-16-50)110-81(134)57(22-26-72(97)126)105-80(133)58(23-27-73(98)127)107-88(141)69-11-8-32-119(69)92(68)145/h13-20,46-48,55-70,75,120-122H,7-12,21-45,95H2,1-6H3,(H2,96,125)(H2,97,126)(H2,98,127)(H2,99,128)(H,103,131)(H,104,129)(H,105,133)(H,106,136)(H,107,141)(H,108,138)(H,109,139)(H,110,134)(H,111,135)(H,112,140)(H,113,130)(H,114,132)(H,115,137)(H,116,143)(H,117,142)(H,146,147)(H4,100,101,102)/t48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-/m0/s1
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| InChIKey |
PLULLQIKPBBVHD-XIRZHKPASA-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