General Information of the Compound
| Compound ID |
CP0967448
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| Compound Name |
(4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-4-amino-1-carbamoyl-4-oxo-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]pentyl]carbamoyl]-3-carboxy-propyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-carboxy-propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C78H125N31O31
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| Molecular Weight |
1993.044
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| Canonical SMILES |
N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(N)=O
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| InChI |
InChI=1S/C78H125N31O31/c79-21-3-1-7-41(65(129)101-47(15-20-59(120)121)71(135)107-50(27-54(83)112)74(138)109-52(29-61(124)125)75(139)98-40(9-5-23-91-77(85)86)64(128)93-32-55(113)96-39(62(84)126)11-16-53(82)111)99-68(132)44(12-17-56(114)115)103-73(137)49(26-37-31-90-35-95-37)106-70(134)46(14-19-58(118)119)102-69(133)45(13-18-57(116)117)104-72(136)48(25-36-30-89-34-94-36)105-66(130)42(8-2-4-22-80)100-76(140)51(28-60(122)123)108-67(131)43(10-6-24-92-78(87)88)97-63(127)38(81)33-110/h30-31,34-35,38-52,110H,1-29,32-33,79-81H2,(H2,82,111)(H2,83,112)(H2,84,126)(H,89,94)(H,90,95)(H,93,128)(H,96,113)(H,97,127)(H,98,139)(H,99,132)(H,100,140)(H,101,129)(H,102,133)(H,103,137)(H,104,136)(H,105,130)(H,106,134)(H,107,135)(H,108,131)(H,109,138)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H4,85,86,91)(H4,87,88,92)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
RUYOZHRADYVDAT-NCXCDEAASA-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