General Information of the Compound
| Compound ID |
CP0966336
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-5-[2-[2-[2-[2-[2-[2-[[(1S)-1-[[(1R)-1-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1R)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[(2S,3aS,7aS)-2-[[(1S)-2-[(2S)-2-[[(1R)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-iodophenyl)methyl]-2-oxo-ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-ethyl]carbamoyl]-5-amino-pentyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-methyl-carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-guanidino-pentyl]carbamoyl]-4-amino-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxo-pentanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C133H213IN34O28
|
||||||||||||||||||
| Molecular Weight |
2863.281
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C133H213IN34O28/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-46-111(172)155-99(128(189)190)56-58-110(171)146-64-68-193-70-72-195-82-112(173)147-65-69-194-71-73-196-83-113(174)154-94(39-26-29-60-148-130(137)138)116(177)157-95(41-31-62-150-132(141)142)117(178)158-96(55-57-109(136)170)118(179)159-98(40-27-30-61-149-131(139)140)126(187)166-66-33-44-105(166)121(182)160-97(42-32-63-151-133(143)144)125(186)165(4)107(74-85(2)3)123(184)164-103(81-169)120(181)161-100(78-92-79-145-84-153-92)119(180)156-93(38-25-28-59-135)115(176)152-80-114(175)168-104-43-24-23-37-90(104)77-108(168)124(185)162-101(75-87-49-53-91(134)54-50-87)127(188)167-67-34-45-106(167)122(183)163-102(129(191)192)76-86-47-51-89(52-48-86)88-35-20-19-21-36-88/h19-21,35-36,47-54,79,84-85,90,93-108,169H,5-18,22-34,37-46,55-78,80-83,135H2,1-4H3,(H2,136,170)(H,145,153)(H,146,171)(H,147,173)(H,152,176)(H,154,174)(H,155,172)(H,156,180)(H,157,177)(H,158,178)(H,159,179)(H,160,182)(H,161,181)(H,162,185)(H,163,183)(H,164,184)(H,189,190)(H,191,192)(H4,137,138,148)(H4,139,140,149)(H4,141,142,150)(H4,143,144,151)/t90-,93-,94-,95+,96-,97+,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QPAXXWDNMUZINK-DUZNCTGISA-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 | |||||||||||||||||||
| 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