General Information of the Compound
| Compound ID |
CP0969324
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| Compound Name |
(5R,8S,14S,17S,20S,23S,26S,29R)-29-[(2-aminoacetyl)amino]-20-(3-amino-3-oxopropyl)-14-(carboxymethyl)-23-[3-(diaminomethylideneamino)propyl]-26-[(1R)-1-hydroxyethyl]-17-(1H-indol-3-ylmethyl)-7,13,16,19,22,25,28-heptaoxo-3,31-dithia-6,12,15,18,21,24,27,37-octazatricyclo[31.3.1.08,12]heptatriaconta-1(36),33(37),34-triene-5-carboxylic acid
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| Structure |
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| Formula |
C50H69N15O14S2
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| Molecular Weight |
1168.327
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C50H69N15O14S2/c1-25(66)41-47(76)60-31(11-5-15-55-50(53)54)42(71)59-32(13-14-38(52)67)43(72)61-33(17-26-20-56-30-10-3-2-9-29(26)30)44(73)62-34(18-40(69)70)48(77)65-16-6-12-37(65)46(75)63-36(49(78)79)24-81-22-28-8-4-7-27(57-28)21-80-23-35(45(74)64-41)58-39(68)19-51/h2-4,7-10,20,25,31-37,41,56,66H,5-6,11-19,21-24,51H2,1H3,(H2,52,67)(H,58,68)(H,59,71)(H,60,76)(H,61,72)(H,62,73)(H,63,75)(H,64,74)(H,69,70)(H,78,79)(H4,53,54,55)/t25-,31+,32+,33+,34+,35+,36+,37+,41+/m1/s1
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| InChIKey |
RLNXIPQRAINUTR-YGBGOROFSA-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