General Information of the Compound
| Compound ID |
CP0534497
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| Compound Name |
N-[(5R,8S,14S,17S,20R,23S,26S)-8-benzhydryl-26-benzyl-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(36),33(37),34-trien-5-yl]hexadecanamide
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| Structure |
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| Formula |
C73H106N14O8S3
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| Molecular Weight |
1403.942
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@H]1CSCc2cccc(CSCCNC(=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)c2
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| InChI |
InChI=1S/C73H106N14O8S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-39-62(88)81-60-50-98-49-53-31-24-30-52(45-53)48-97-44-42-78-65(89)58(46-51-28-17-14-18-29-51)84-66(90)56(36-25-40-79-72(74)75)82-68(92)59(47-96)85-67(91)57(37-26-41-80-73(76)77)83-70(94)61-38-27-43-87(61)71(95)64(86-69(60)93)63(54-32-19-15-20-33-54)55-34-21-16-22-35-55/h14-22,24,28-35,45,56-61,63-64,96H,2-13,23,25-27,36-44,46-50H2,1H3,(H,78,89)(H,81,88)(H,82,92)(H,83,94)(H,84,90)(H,85,91)(H,86,93)(H4,74,75,79)(H4,76,77,80)/t56-,57-,58-,59-,60-,61-,64-/m0/s1
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| InChIKey |
PQZIKKBCAGLHJL-XOUIDKNRSA-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