General Information of the Compound
| Compound ID |
CP0812963
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| Compound Name |
(S)-N1-((2R,5S,8S,11S,14S,17S,29R)-8-((1H-indol-3-yl)methyl)-33-amino-17-benzyl-29-carbamoyl-11-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-14-isopropyl-1-mercapto-3,6,9,12,15,18,21,27-octaoxo-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-(2-amino-2-oxoethyl)-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 |
C84H117N23O20S2
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| Molecular Weight |
1833.135
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(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)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C84H117N23O20S2/c1-44(2)70(82(125)103-59(33-47-15-6-5-7-16-47)73(116)95-40-68(113)91-31-32-127-41-69(114)97-56(72(88)115)21-12-13-29-85)106-75(118)57(22-14-30-92-84(89)90)98-77(120)61(35-49-38-93-54-19-10-8-17-52(49)54)101-76(119)60(34-48-23-25-51(110)26-24-48)100-81(124)65(43-129)105-74(117)58(27-28-66(86)111)99-78(121)62(36-50-39-94-55-20-11-9-18-53(50)55)104-83(126)71(45(3)108)107-79(122)63(37-67(87)112)102-80(123)64(42-128)96-46(4)109/h5-11,15-20,23-26,38-39,44-45,56-65,70-71,93-94,108,110,128-129H,12-14,21-22,27-37,40-43,85H2,1-4H3,(H2,86,111)(H2,87,112)(H2,88,115)(H,91,113)(H,95,116)(H,96,109)(H,97,114)(H,98,120)(H,99,121)(H,100,124)(H,101,119)(H,102,123)(H,103,125)(H,104,126)(H,105,117)(H,106,118)(H,107,122)(H4,89,90,92)/t45-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,70+,71+/m1/s1
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| InChIKey |
YYFPFYWIYOSTNE-KFUKBRNJSA-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