General Information of the Compound
| Compound ID |
CP0567923
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C105H156N20O26
|
||||||||||||||||||
| Molecular Weight |
2114.517
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C105H156N20O26/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-33-83(132)121-86(59(6)7)100(147)124-89(63(11)128)103(150)120-81(49-58(4)5)104(151)125-47-28-32-82(125)99(146)117-75(48-57(2)3)94(141)115-79(53-67-56-110-72-30-26-25-29-71(67)72)93(140)111-60(8)91(138)122-87(61(9)126)101(148)119-78(52-66-38-44-70(131)45-39-66)98(145)123-88(62(10)127)102(149)118-77(51-65-36-42-69(130)43-37-65)95(142)112-73(31-27-46-109-105(107)108)92(139)116-80(55-85(135)136)97(144)114-76(50-64-34-40-68(129)41-35-64)96(143)113-74(90(106)137)54-84(133)134/h25-26,29-30,34-45,56-63,73-82,86-89,110,126-131H,12-24,27-28,31-33,46-55H2,1-11H3,(H2,106,137)(H,111,140)(H,112,142)(H,113,143)(H,114,144)(H,115,141)(H,116,139)(H,117,146)(H,118,149)(H,119,148)(H,120,150)(H,121,132)(H,122,138)(H,123,145)(H,124,147)(H,133,134)(H,135,136)(H4,107,108,109)/t60-,61+,62+,63+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-,89-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GZOUCZAEVWWSFE-FEOQFAROSA-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