General Information of the Compound
| Compound ID |
CP0872680
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| Compound Name |
(S)-N1-((2R,3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33R)-6-((1H-indol-3-yl)methyl)-24-(4-acetamidobutyl)-33,37-diamino-27,30-bis(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-2-hydroxy-21-isopropyl-12-(2-mercaptopropan-2-yl)-15-(4-methoxybenzyl)-21-methyl-18-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-5,8,11,14,17,20,23,26,29,32-decaazaheptatriacontan-3-yl)-2-((R)-2-acetamido-3-mercapto-3-methylbutanamido)pentanediamide
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| Structure |
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| Formula |
C87H127N21O20S2
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| Molecular Weight |
1851.234
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@](C)(C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)CCCCN)C(C)C)cc1
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| InChI |
InChI=1S/C87H127N21O20S2/c1-45(2)87(10,84(127)104-57(24-17-19-37-94-47(4)110)73(116)100-63(42-68(92)114)78(121)101-64(43-69(93)115)79(122)105-65(89)25-16-18-36-88)108-80(123)61(40-50-26-29-51-20-12-13-21-52(51)38-50)99-76(119)60(39-49-27-30-54(128-11)31-28-49)103-83(126)72(86(8,9)130)107-75(118)59(33-35-67(91)113)97-77(120)62(41-53-44-95-56-23-15-14-22-55(53)56)102-81(124)70(46(3)109)106-74(117)58(32-34-66(90)112)98-82(125)71(85(6,7)129)96-48(5)111/h12-15,20-23,26-31,38,44-46,57-65,70-72,95,109,129-130H,16-19,24-25,32-37,39-43,88-89H2,1-11H3,(H2,90,112)(H2,91,113)(H2,92,114)(H2,93,115)(H,94,110)(H,96,111)(H,97,120)(H,98,125)(H,99,119)(H,100,116)(H,101,121)(H,102,124)(H,103,126)(H,104,127)(H,105,122)(H,106,117)(H,107,118)(H,108,123)/t46-,57+,58+,59+,60+,61+,62+,63+,64+,65-,70+,71-,72-,87+/m1/s1
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| InChIKey |
RFMCMMMGEOVMDX-XWWVHRJYSA-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