General Information of the Compound
| Compound ID |
CP0415576
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| Compound Name |
(5R,8S,14S,17S,20R,23S,26S,29R)-5-acetamido-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(37),33,35-triene-29-carboxamide
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| Structure |
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| Formula |
C60H79N15O9S3
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| Molecular Weight |
1250.589
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| Canonical SMILES |
CC(=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/C60H79N15O9S3/c1-36(76)68-47-35-87-33-39-18-11-17-38(29-39)32-86-34-46(51(61)77)73-54(80)44(30-37-15-5-2-6-16-37)71-52(78)42(23-12-26-66-59(62)63)69-55(81)45(31-85)72-53(79)43(24-13-27-67-60(64)65)70-57(83)48-25-14-28-75(48)58(84)50(74-56(47)82)49(40-19-7-3-8-20-40)41-21-9-4-10-22-41/h2-11,15-22,29,42-50,85H,12-14,23-28,30-35H2,1H3,(H2,61,77)(H,68,76)(H,69,81)(H,70,83)(H,71,78)(H,72,79)(H,73,80)(H,74,82)(H4,62,63,66)(H4,64,65,67)/t42-,43-,44-,45-,46-,47-,48-,50-/m0/s1
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| InChIKey |
NDCXDBYMXLWUSC-QDHKGDTASA-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