General Information of the Compound
| Compound ID |
CP0579948
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,57S)-57-acetamido-33-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-36-(4-carbamimidamidobutyl)-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,56,62,65-heptadecaoxo-48-(pyridin-2-ylmethyl)-7,59,68-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,49,55,63-heptadecazapentacyclo[40.22.5.13,63.018,22.051,55]heptacontane-9-carboxylic acid
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| Structure |
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| Formula |
C101H134N26O22S4
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| Molecular Weight |
2192.611
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
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| InChI |
InChI=1S/C101H134N26O22S4/c1-5-56(2)86-97(145)118-71(41-59-46-108-66-23-10-7-20-63(59)66)91(139)121-78(100(148)149)52-153-39-31-85(134)125-54-123-53-124(55-125)84(133)30-38-152-51-77(111-57(3)129)99(147)127-35-16-26-79(127)95(143)117-72(43-61-18-12-14-32-105-61)87(135)110-48-82(131)112-76(50-151-37-29-83(123)132)94(142)114-69(28-36-150-4)89(137)113-68(25-13-15-33-106-101(103)104)88(136)116-73(44-81(102)130)92(140)115-70(40-58-45-107-65-22-9-6-19-62(58)65)90(138)120-75(49-128)93(141)119-74(42-60-47-109-67-24-11-8-21-64(60)67)98(146)126-34-17-27-80(126)96(144)122-86/h6-12,14,18-24,32,45-47,56,68-80,86,107-109,128H,5,13,15-17,25-31,33-44,48-55H2,1-4H3,(H2,102,130)(H,110,135)(H,111,129)(H,112,131)(H,113,137)(H,114,142)(H,115,140)(H,116,136)(H,117,143)(H,118,145)(H,119,141)(H,120,138)(H,121,139)(H,122,144)(H,148,149)(H4,103,104,106)/t56-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,86-/m0/s1
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| InChIKey |
PLVLSNQZGZNMHT-UVNNSYGWSA-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