General Information of the Compound
| Compound ID |
CP0501673
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| Compound Name |
(2S,5S,8S,11S,19S)-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)-19-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-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 |
C68H122N28O20
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| Molecular Weight |
1651.9
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| Canonical SMILES |
C[C@@H](O)[C@H](N)C(=O)NCC(=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/C68H122N28O20/c1-35(98)53(74)66(116)84-33-52(103)85-36-17-5-10-27-81-51(102)32-46(95-65(115)47(34-97)96-61(111)39(16-4-9-25-71)88-58(108)41(90-55(36)105)19-12-28-82-67(76)77)64(114)91-42(20-13-29-83-68(78)79)59(109)86-37(14-2-7-23-69)56(106)89-40-18-6-11-26-80-50(101)31-44(54(75)104)93-62(112)43(21-22-48(72)99)92-63(113)45(30-49(73)100)94-60(110)38(87-57(40)107)15-3-8-24-70/h35-47,53,97-98H,2-34,69-71,74H2,1H3,(H2,72,99)(H2,73,100)(H2,75,104)(H,80,101)(H,81,102)(H,84,116)(H,85,103)(H,86,109)(H,87,107)(H,88,108)(H,89,106)(H,90,105)(H,91,114)(H,92,113)(H,93,112)(H,94,110)(H,95,115)(H,96,111)(H4,76,77,82)(H4,78,79,83)/t35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,53+/m1/s1
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| InChIKey |
ZYOLTDQSOGEAMQ-MFCKWLOZSA-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