General Information of the Compound
| Compound ID |
CP0506642
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(6R,9R,12S,15S)-15-[(2R)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-3,7,10,13-tetraoxo-2,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-trien-6-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C64H85ClN16O14
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| Molecular Weight |
1337.935
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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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CCC(=O)Nc2ccc(C[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)cc2
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| InChI |
InChI=1S/C64H85ClN16O14/c1-6-42(72-35(5)82)55(87)77-47(28-36-15-19-39(65)20-16-36)59(91)78-48(30-38-32-70-43-12-8-7-11-41(38)43)60(92)79-49(31-53(84)85)61(93)75-45-23-24-52(83)73-40-21-17-37(18-22-40)29-50(63(95)81-26-10-14-51(81)62(94)71-34(4)54(66)86)80-58(90)46(27-33(2)3)76-56(88)44(74-57(45)89)13-9-25-69-64(67)68/h7-8,11-12,15-22,32-34,42,44-51,70H,6,9-10,13-14,23-31H2,1-5H3,(H2,66,86)(H,71,94)(H,72,82)(H,73,83)(H,74,89)(H,75,93)(H,76,88)(H,77,87)(H,78,91)(H,79,92)(H,80,90)(H,84,85)(H4,67,68,69)/t34-,42-,44+,45+,46-,47-,48-,49-,50-,51+/m0/s1
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| InChIKey |
CHIVOXUANDKJGS-MDPQLUMVSA-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