General Information of the Compound
| Compound ID |
CP0509476
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| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C87H134N30O18S2
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| Molecular Weight |
1952.355
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| Canonical SMILES |
C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
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| InChI |
InChI=1S/C87H134N30O18S2/c1-48(105-70(121)56(90)16-8-36-100-83(91)92)69(120)112-65(45-51-24-29-52-14-2-3-15-53(52)42-51)77(128)116-67-47-137-136-46-66(78(129)111-62(82(133)134)22-12-39-103-86(97)98)115-74(125)60(21-11-40-104-87(99)135)107-72(123)59(20-10-38-102-85(95)96)109-76(127)64(44-50-27-32-55(119)33-28-50)114-80(131)68-23-13-41-117(68)81(132)61(18-5-7-35-89)110-73(124)57(17-4-6-34-88)106-71(122)58(19-9-37-101-84(93)94)108-75(126)63(113-79(67)130)43-49-25-30-54(118)31-26-49/h2-3,14-15,24-33,42,48,56-68,118-119H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,105,121)(H,106,122)(H,107,123)(H,108,126)(H,109,127)(H,110,124)(H,111,129)(H,112,120)(H,113,130)(H,114,131)(H,115,125)(H,116,128)(H,133,134)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H3,99,104,135)/t48-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1
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| InChIKey |
WHGZVJTYIJVGRQ-XNLWXRGQSA-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