General Information of the Compound
| Compound ID |
CP0456168
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| Compound Name |
2-[[2-[[(2S,3R)-1-[[(5R,8S,14S,17S,20R,23S,26S,29R)-8-benzhydryl-26-benzyl-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 |
C66H89N17O13S3
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| Molecular Weight |
1424.745
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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](NC1=O)C(c1ccccc1)c1ccccc1)C(N)=O)c2
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| InChI |
InChI=1S/C66H89N17O13S3/c1-38(84)54(81-51(85)31-72-32-52(86)87)63(95)80-49-37-99-35-41-18-11-17-40(29-41)34-98-36-48(56(67)88)79-59(91)46(30-39-15-5-2-6-16-39)77-57(89)44(23-12-26-73-65(68)69)75-60(92)47(33-97)78-58(90)45(24-13-27-74-66(70)71)76-62(94)50-25-14-28-83(50)64(96)55(82-61(49)93)53(42-19-7-3-8-20-42)43-21-9-4-10-22-43/h2-11,15-22,29,38,44-50,53-55,72,84,97H,12-14,23-28,30-37H2,1H3,(H2,67,88)(H,75,92)(H,76,94)(H,77,89)(H,78,90)(H,79,91)(H,80,95)(H,81,85)(H,82,93)(H,86,87)(H4,68,69,73)(H4,70,71,74)/t38-,44+,45+,46+,47+,48+,49+,50+,54+,55+/m1/s1
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| InChIKey |
WCXNEPBWQZQFSV-VMBNVPTCSA-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