General Information of the Compound
| Compound ID |
CP0514071
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(3S,6R,9R,18S)-18-[(2R)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C58H85ClN16O14
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| Molecular Weight |
1265.869
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| Canonical SMILES |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C58H85ClN16O14/c1-6-37(67-33(5)76)49(81)72-42(27-34-16-18-36(59)19-17-34)53(85)73-43(28-35-12-9-22-63-30-35)54(86)74-44(29-47(78)79)55(87)69-39-20-21-46(77)64-23-8-7-13-40(57(89)75-25-11-15-45(75)56(88)66-32(4)48(60)80)70-52(84)41(26-31(2)3)71-50(82)38(68-51(39)83)14-10-24-65-58(61)62/h9,12,16-19,22,30-32,37-45H,6-8,10-11,13-15,20-21,23-29H2,1-5H3,(H2,60,80)(H,64,77)(H,66,88)(H,67,76)(H,68,83)(H,69,87)(H,70,84)(H,71,82)(H,72,81)(H,73,85)(H,74,86)(H,78,79)(H4,61,62,65)/t32-,37-,38+,39+,40-,41-,42-,43-,44-,45+/m0/s1
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| InChIKey |
YTJIMZCDRGMYMG-UYHKVULASA-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