General Information of the Compound
| Compound ID |
CP0957623
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| Compound Name |
(S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-N1-((S)-1-((S)-4-amino-1-((S)-1-((S)-1-(1-(2-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-2-oxoethyl)-1H-1,2,3-triazol-4-yl)-2-phenylethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-1,4-dioxobutan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)succinamide
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| Structure |
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| Formula |
C66H85N19O15
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| Molecular Weight |
1384.524
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1
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| InChI |
InChI=1S/C66H85N19O15/c1-35(2)24-48(60(95)76-45(14-9-23-72-66(70)71)59(94)78-47(58(69)93)26-38-15-19-41(88)20-16-38)75-57(92)33-85-32-53(83-84-85)46(25-37-10-5-4-6-11-37)77-65(100)54(34-86)82-64(99)52(30-56(68)91)81-62(97)50(28-40-31-73-44-13-8-7-12-43(40)44)79-63(98)51(29-55(67)90)80-61(96)49(74-36(3)87)27-39-17-21-42(89)22-18-39/h4-8,10-13,15-22,31-32,35,45-52,54,73,86,88-89H,9,14,23-30,33-34H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,93)(H,74,87)(H,75,92)(H,76,95)(H,77,100)(H,78,94)(H,79,98)(H,80,96)(H,81,97)(H,82,99)(H4,70,71,72)/t45-,46-,47-,48-,49-,50-,51-,52-,54-/m0/s1
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| InChIKey |
SNZWTJJRIHNACL-CRBFSFEVSA-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