General Information of the Compound
| Compound ID |
CP0970167
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| Compound Name |
(2S)-2-[[(3R,6S,9R)-9-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(3S,6S,9S,12S,15S,18R,26R,29S,32S)-3-(2-amino-2-oxo-ethyl)-29-(3-amino-3-oxo-propyl)-18-[[(2S)-2-aminopropanoyl]amino]-9-(2-carboxyethyl)-12-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,22,28,31-nonaoxo-20,24-dithia-1,4,7,10,13,16,27,30-octazabicyclo[30.3.0]pentatriacontane-26-carbonyl]amino]propanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-6-isobutyl-5,8,13-trioxo-1,11-dithia-4,7-diazacyclotetradecane-3-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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| Structure |
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| Formula |
C88H131N27O29S4
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| Molecular Weight |
2159.444
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCC(=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O
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| InChI |
InChI=1S/C88H131N27O29S4/c1-40(2)25-53-76(132)112-60(80(136)108-57(87(143)144)27-45-30-96-39-98-45)37-147-33-48(119)32-146-36-59(79(135)104-53)111-75(131)51(17-20-65(91)121)102-82(138)62-10-7-23-114(62)85(141)55(28-66(92)122)106-71(127)42(4)99-78(134)58-35-145-31-47(118)34-148-38-61(109-70(126)41(3)89)81(137)113-69(43(5)116)84(140)103-49(9-6-22-97-88(94)95)72(128)100-52(18-21-68(124)125)73(129)105-54(26-44-12-14-46(117)15-13-44)77(133)107-56(29-67(93)123)86(142)115-24-8-11-63(115)83(139)101-50(74(130)110-58)16-19-64(90)120/h12-15,30,39-43,49-63,69,116-117H,6-11,16-29,31-38,89H2,1-5H3,(H2,90,120)(H2,91,121)(H2,92,122)(H2,93,123)(H,96,98)(H,99,134)(H,100,128)(H,101,139)(H,102,138)(H,103,140)(H,104,135)(H,105,129)(H,106,127)(H,107,133)(H,108,136)(H,109,126)(H,110,130)(H,111,131)(H,112,132)(H,113,137)(H,124,125)(H,143,144)(H4,94,95,97)/t41-,42-,43+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-/m0/s1
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| InChIKey |
VRAUWIWJXKBLKT-WJXIWVOVSA-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