General Information of the Compound
| Compound ID |
CP0878718
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| Compound Name |
(S)-2-((2S,5S,8S,11R,14R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-14-(4-aminobutyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecanamido)-N1-((3S,6S,9S,12S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-3-carbamoyl-18-(4-carbamoylbenzyl)-12-isopropyl-22-mercapto-12,22-dimethyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C88H126N22O21S2
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| Molecular Weight |
1892.243
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(C(N)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C88H126N22O21S2/c1-44(2)88(10,85(131)106-57(24-16-18-36-96-46(4)112)74(120)103-64(42-68(93)117)80(126)101-60(73(95)119)41-67(92)116)110-81(127)62(39-49-27-28-50-19-11-12-20-52(50)37-49)102-78(124)61(38-48-25-29-51(30-26-48)72(94)118)105-84(130)71(87(8,9)133)109-77(123)59(32-34-66(91)115)99-79(125)63(40-53-43-97-55-22-14-13-21-54(53)55)104-82(128)69(45(3)111)107-75(121)58(31-33-65(90)114)100-83(129)70(86(6,7)132)108-76(122)56(98-47(5)113)23-15-17-35-89/h11-14,19-22,25-30,37,43-45,56-64,69-71,97,111,132-133H,15-18,23-24,31-36,38-42,89H2,1-10H3,(H2,90,114)(H2,91,115)(H2,92,116)(H2,93,117)(H2,94,118)(H2,95,119)(H,96,112)(H,98,113)(H,99,125)(H,100,129)(H,101,126)(H,102,124)(H,103,120)(H,104,128)(H,105,130)(H,106,131)(H,107,121)(H,108,122)(H,109,123)(H,110,127)/t45-,56-,57+,58+,59+,60+,61+,62+,63+,64+,69+,70-,71-,88+/m1/s1
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| InChIKey |
QUHFYIHXOSNJPY-CBEQRNFOSA-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