General Information of the Compound
| Compound ID |
CP0538411
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| Compound Name |
2-[[2-[[(2S,3R)-1-[[(5R,8S,14S,17S,20R,23S,26S,29R)-8,26-dibenzyl-29-carbamoyl-17,23-bis[3-(diaminomethylideneamino)propyl]-6,9,15,18,21,24,27-heptaoxo-20-(sulfanylmethyl)-3,31-dithia-7,10,16,19,22,25,28-heptazatricyclo[31.3.1.010,14]heptatriaconta-1(37),33,35-trien-5-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]acetic acid
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| Structure |
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| Formula |
C60H85N17O13S3
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| Molecular Weight |
1348.647
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)CNCC(O)=O)C(=O)N[C@H]1CSCc2cccc(CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC1=O)C(N)=O)c2
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| InChI |
InChI=1S/C60H85N17O13S3/c1-34(78)49(76-47(79)27-66-28-48(80)81)57(89)75-45-33-93-31-38-17-8-16-37(24-38)30-92-32-44(50(61)82)74-53(85)41(25-35-12-4-2-5-13-35)71-51(83)39(18-9-21-67-59(62)63)69-54(86)43(29-91)73-52(84)40(19-10-22-68-60(64)65)70-56(88)46-20-11-23-77(46)58(90)42(72-55(45)87)26-36-14-6-3-7-15-36/h2-8,12-17,24,34,39-46,49,66,78,91H,9-11,18-23,25-33H2,1H3,(H2,61,82)(H,69,86)(H,70,88)(H,71,83)(H,72,87)(H,73,84)(H,74,85)(H,75,89)(H,76,79)(H,80,81)(H4,62,63,67)(H4,64,65,68)/t34-,39+,40+,41+,42+,43+,44+,45+,46+,49+/m1/s1
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| InChIKey |
BDUKLAQGPVZXFP-MCDSYNIPSA-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