General Information of the Compound
| Compound ID |
CP0493742
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C64H78N14O14S2
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| Molecular Weight |
1331.546
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C64H78N14O14S2/c1-36-55(83)73-46(29-37-12-5-2-6-13-37)60(88)78-52(62(90)77-50(63(91)92)32-41-21-25-43(80)26-22-41)35-94-93-34-51(71-45(54(66)82)28-40-19-23-42(79)24-20-40)61(89)72-44(18-11-27-69-64(67)68)56(84)74-47(30-38-14-7-3-8-15-38)58(86)75-48(31-39-16-9-4-10-17-39)59(87)76-49(33-53(65)81)57(85)70-36/h2-10,12-17,19-26,36,44-52,71,79-80H,11,18,27-35H2,1H3,(H2,65,81)(H2,66,82)(H,70,85)(H,72,89)(H,73,83)(H,74,84)(H,75,86)(H,76,87)(H,77,90)(H,78,88)(H,91,92)(H4,67,68,69)/t36-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
WYIQLSKOPUYEDB-FPWNCKOBSA-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