General Information of the Compound
| Compound ID |
CP0426446
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-5-(2-methylpropyl)-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C76H118N26O19
|
||||||||||||||||||
| Molecular Weight |
1699.943
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C76H118N26O19/c1-6-40(4)61-72(119)96-48(63(110)92-49(14-10-30-88-75(81)82)64(111)94-51(24-26-58(77)106)66(113)93-50(15-11-31-89-76(83)84)65(112)101-57(73(120)121)34-43-18-22-46(105)23-19-43)12-7-8-28-86-60(108)27-25-52(67(114)100-56(36-59(78)107)70(117)97-53(32-39(2)3)71(118)102-61)95-68(115)54(33-42-16-20-45(104)21-17-42)98-69(116)55(35-44-37-85-38-90-44)99-62(109)47(91-41(5)103)13-9-29-87-74(79)80/h16-23,37-40,47-57,61,104-105H,6-15,24-36H2,1-5H3,(H2,77,106)(H2,78,107)(H,85,90)(H,86,108)(H,91,103)(H,92,110)(H,93,113)(H,94,111)(H,95,115)(H,96,119)(H,97,117)(H,98,116)(H,99,109)(H,100,114)(H,101,112)(H,102,118)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t40-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZYTMKKYSSNUDMO-DUYILPCASA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound