General Information of the Compound
| Compound ID |
CP0830136
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S,17S,29R)-8-((1H-indol-3-yl)methyl)-33-amino-14-(aminomethyl)-17-benzyl-29-carbamoyl-5-(4-hydroxybenzyl)-1-mercapto-3,6,9,12,15,18,21,27-octaoxo-11-(3-ureidopropyl)-25-oxa-4,7,10,13,16,19,22,28-octaazatritriacontan-2-yl)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(mercaptomethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)pentanediamide
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| Structure |
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| Formula |
C83H115N23O21S2
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| Molecular Weight |
1835.107
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C83H115N23O21S2/c1-44(107)70(106-75(118)58(26-28-67(87)111)99-80(123)64(42-128)95-45(2)108)82(125)103-62(36-49-39-93-54-18-9-7-16-52(49)54)78(121)98-57(25-27-66(86)110)74(117)105-65(43-129)81(124)101-60(34-47-21-23-50(109)24-22-47)76(119)102-61(35-48-38-92-53-17-8-6-15-51(48)53)77(120)97-56(20-12-30-91-83(89)126)73(116)104-63(37-85)79(122)100-59(33-46-13-4-3-5-14-46)72(115)94-40-68(112)90-31-32-127-41-69(113)96-55(71(88)114)19-10-11-29-84/h3-9,13-18,21-24,38-39,44,55-65,70,92-93,107,109,128-129H,10-12,19-20,25-37,40-43,84-85H2,1-2H3,(H2,86,110)(H2,87,111)(H2,88,114)(H,90,112)(H,94,115)(H,95,108)(H,96,113)(H,97,120)(H,98,121)(H,99,123)(H,100,122)(H,101,124)(H,102,119)(H,103,125)(H,104,116)(H,105,117)(H,106,118)(H3,89,91,126)/t44-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,70+/m1/s1
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| InChIKey |
UCGDUYBIMCEAJU-XVTRMROQSA-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