General Information of the Compound
| Compound ID |
CP0377738
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| Compound Name |
(2S,5S,8S,11S,19S)-19-[[(2S,5S,8S,11S,19S)-19-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-8-(4-aminobutyl)-5-[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]amino]-5-(4-aminobutyl)-2-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
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| Structure |
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| Formula |
C59H106N22O15
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| Molecular Weight |
1363.636
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCNC(=O)C[C@H](NC1=O)C(N)=O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1
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| InChI |
InChI=1S/C59H106N22O15/c1-31(2)28-42-55(94)79-41(47(62)86)29-44(84)67-24-13-9-19-38(50(89)76-40(21-15-27-70-59(65)66)52(91)75-36(53(92)80-42)16-6-10-22-60)77-56(95)43-30-45(85)68-25-12-8-18-35(78-57(96)46(33(4)82)72-34(5)83)49(88)71-32(3)48(87)73-39(20-14-26-69-58(63)64)51(90)74-37(54(93)81-43)17-7-11-23-61/h31-33,35-43,46,82H,6-30,60-61H2,1-5H3,(H2,62,86)(H,67,84)(H,68,85)(H,71,88)(H,72,83)(H,73,87)(H,74,90)(H,75,91)(H,76,89)(H,77,95)(H,78,96)(H,79,94)(H,80,92)(H,81,93)(H4,63,64,69)(H4,65,66,70)/t32-,33+,35-,36-,37-,38-,39-,40-,41-,42-,43-,46-/m0/s1
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| InChIKey |
UVIVJEXHFWYSTP-HDHZZWRFSA-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