General Information of the Compound
| Compound ID |
CP0532669
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| Compound Name |
(1S,4S,7S,13S,16S,21S,24R,27S,37S)-27-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-7-[3-(diaminomethylideneamino)propyl]-37-[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-2,5,8,14,19,23,26,29,32,36,39-undecaoxo-3,6,9,15,18,22,25,30,33,35,38-undecazatricyclo[19.13.5.09,13]nonatriacontane-16-carboxamide
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| Structure |
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| Formula |
C68H86N18O15
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| Molecular Weight |
1395.547
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CNC(=O)CNC(=O)C[C@H](NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(=O)NC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
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| InChI |
InChI=1S/C68H86N18O15/c1-35(2)24-46-59(93)78-45(14-8-22-72-68(70)71)67(101)86-23-9-15-54(86)66(100)84-52(58(69)92)32-74-55(89)29-50-63(97)80-48(26-37-17-20-42(88)21-18-37)61(95)85-53(65(99)79-46)33-75-57(91)34-76-56(90)30-51(64(98)81-49(62(96)83-50)28-41-31-73-44-13-7-6-12-43(41)44)82-60(94)47(77-36(3)87)27-38-16-19-39-10-4-5-11-40(39)25-38/h4-7,10-13,16-21,25,31,35,45-54,73,88H,8-9,14-15,22-24,26-30,32-34H2,1-3H3,(H2,69,92)(H,74,89)(H,75,91)(H,76,90)(H,77,87)(H,78,93)(H,79,99)(H,80,97)(H,81,98)(H,82,94)(H,83,96)(H,84,100)(H,85,95)(H4,70,71,72)/t45-,46-,47+,48-,49+,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
JRRPGVCYDVSHKZ-IUXOCIAVSA-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