General Information of the Compound
| Compound ID |
CP0413205
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| Compound Name |
(2S,5S,8S,11S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-2-(4-aminobutyl)-5-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-11-carbamoyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(4-aminobutyl)-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
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| Structure |
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| Formula |
C64H114N26O18
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| Molecular Weight |
1535.78
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| Canonical SMILES |
CC(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O)C(N)=O
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| InChI |
InChI=1S/C64H114N26O18/c1-34(92)79-35-17-5-10-27-76-50(96)32-45(89-62(108)46(33-91)90-58(104)38(16-4-9-25-67)82-55(101)40(84-52(35)98)19-12-28-77-63(71)72)61(107)85-41(20-13-29-78-64(73)74)56(102)80-36(14-2-7-23-65)53(99)83-39-18-6-11-26-75-49(95)31-43(51(70)97)87-59(105)42(21-22-47(68)93)86-60(106)44(30-48(69)94)88-57(103)37(81-54(39)100)15-3-8-24-66/h35-46,91H,2-33,65-67H2,1H3,(H2,68,93)(H2,69,94)(H2,70,97)(H,75,95)(H,76,96)(H,79,92)(H,80,102)(H,81,100)(H,82,101)(H,83,99)(H,84,98)(H,85,107)(H,86,106)(H,87,105)(H,88,103)(H,89,108)(H,90,104)(H4,71,72,77)(H4,73,74,78)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
IUZLWPFADRWPOI-AWSRYXRKSA-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