General Information of the Compound
| Compound ID |
CP0482419
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| Compound Name |
N,N'-bis[(5S)-6-[(2-amino-2-oxoethyl)amino]-5-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]dodecanediamide
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| Structure |
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| Formula |
C98H150N24O26S4
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| Molecular Weight |
2208.688
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C98H150N24O26S4/c1-5-55(3)83-95(145)113-63(35-37-73(99)125)87(137)115-67(49-75(101)127)89(139)117-69(53-151-149-45-39-81(133)109-65(91(141)119-83)47-57-27-31-59(123)32-28-57)97(147)121-43-19-23-71(121)93(143)111-61(85(135)107-51-77(103)129)21-15-17-41-105-79(131)25-13-11-9-7-8-10-12-14-26-80(132)106-42-18-16-22-62(86(136)108-52-78(104)130)112-94(144)72-24-20-44-122(72)98(148)70-54-152-150-46-40-82(134)110-66(48-58-29-33-60(124)34-30-58)92(142)120-84(56(4)6-2)96(146)114-64(36-38-74(100)126)88(138)116-68(50-76(102)128)90(140)118-70/h27-34,55-56,61-72,83-84,123-124H,5-26,35-54H2,1-4H3,(H2,99,125)(H2,100,126)(H2,101,127)(H2,102,128)(H2,103,129)(H2,104,130)(H,105,131)(H,106,132)(H,107,135)(H,108,136)(H,109,133)(H,110,134)(H,111,143)(H,112,144)(H,113,145)(H,114,146)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)/t55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,83-,84-/m0/s1
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| InChIKey |
CPTUTJZVYORMNV-JBONBVPKSA-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