General Information of the Compound
| Compound ID |
CP0487269
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R,22S,25S,28S,31R)-19,22-bis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-7-[3-(carbamoylamino)propyl]-10,25-bis[3-(diaminomethylideneamino)propyl]-13,28-bis[(4-hydroxyphenyl)methyl]-16-methyl-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C88H139N33O18S2
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| Molecular Weight |
2011.427
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)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)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
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| InChI |
InChI=1S/C88H139N33O18S2/c1-48-69(124)117-64(43-49-25-30-54(122)31-26-49)77(132)114-61(21-11-39-106-86(98)99)74(129)113-62(22-12-41-108-88(102)139)76(131)120-67(80(135)116-63(82(137)138)23-13-40-107-87(100)101)46-140-141-47-68(121-79(134)66(45-51-24-29-52-14-2-3-15-53(52)42-51)118-75(130)59(19-9-37-104-84(94)95)110-70(125)56(91)16-8-36-103-83(92)93)81(136)119-65(44-50-27-32-55(123)33-28-50)78(133)115-60(20-10-38-105-85(96)97)73(128)112-58(18-5-7-35-90)72(127)111-57(71(126)109-48)17-4-6-34-89/h2-3,14-15,24-33,42,48,56-68,122-123H,4-13,16-23,34-41,43-47,89-91H2,1H3,(H,109,126)(H,110,125)(H,111,127)(H,112,128)(H,113,129)(H,114,132)(H,115,133)(H,116,135)(H,117,124)(H,118,130)(H,119,136)(H,120,131)(H,121,134)(H,137,138)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,139)/t48-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
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| InChIKey |
QOCFAPGZEOIUJX-SIARNCJPSA-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