General Information of the Compound
| Compound ID |
CP0954660
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C83H110N16O24
|
||||||||||||||||||
| Molecular Weight |
1715.881
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C83H110N16O24/c1-40(2)31-57(74(114)94-62(36-66(109)110)77(117)92-61(79(119)97-67(41(3)4)71(84)111)35-49-38-86-54-22-16-14-20-52(49)54)90-75(115)58(33-47-23-25-50(104)26-24-47)91-73(113)56(28-30-65(107)108)88-72(112)55(27-29-64(105)106)89-76(116)60(34-48-37-85-53-21-15-13-19-51(48)53)93-80(120)63(39-100)96-82(122)70(44(8)102)99-78(118)59(32-46-17-11-10-12-18-46)95-81(121)68(42(5)6)98-83(123)69(43(7)101)87-45(9)103/h10-26,37-38,40-44,55-63,67-70,85-86,100-102,104H,27-36,39H2,1-9H3,(H2,84,111)(H,87,103)(H,88,112)(H,89,116)(H,90,115)(H,91,113)(H,92,117)(H,93,120)(H,94,114)(H,95,121)(H,96,122)(H,97,119)(H,98,123)(H,99,118)(H,105,106)(H,107,108)(H,109,110)/t43-,44-,55+,56+,57+,58+,59+,60+,61+,62+,63+,67+,68+,69+,70+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ORPZALWAWWEEDP-NXXUBLNKSA-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 | |||||||||||||||||||