General Information of the Compound
| Compound ID |
CP0952548
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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]-5-oxo-2-(pentadecanoylamino)pentanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C130H207IN34O28
|
||||||||||||||||||
| Molecular Weight |
2821.2
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCC(=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/C130H207IN34O28/c1-5-6-7-8-9-10-11-12-13-14-15-19-43-108(169)152-96(125(186)187)53-55-107(168)143-61-65-190-67-69-192-79-109(170)144-62-66-191-68-70-193-80-110(171)151-91(36-23-26-57-145-127(134)135)113(174)154-92(38-28-59-147-129(138)139)114(175)155-93(52-54-106(133)167)115(176)156-95(37-24-27-58-146-128(136)137)123(184)163-63-30-41-102(163)118(179)157-94(39-29-60-148-130(140)141)122(183)162(4)104(71-82(2)3)120(181)161-100(78-166)117(178)158-97(75-89-76-142-81-150-89)116(177)153-90(35-22-25-56-132)112(173)149-77-111(172)165-101-40-21-20-34-87(101)74-105(165)121(182)159-98(72-84-46-50-88(131)51-47-84)124(185)164-64-31-42-103(164)119(180)160-99(126(188)189)73-83-44-48-86(49-45-83)85-32-17-16-18-33-85/h16-18,32-33,44-51,76,81-82,87,90-105,166H,5-15,19-31,34-43,52-75,77-80,132H2,1-4H3,(H2,133,167)(H,142,150)(H,143,168)(H,144,170)(H,149,173)(H,151,171)(H,152,169)(H,153,177)(H,154,174)(H,155,175)(H,156,176)(H,157,179)(H,158,178)(H,159,182)(H,160,180)(H,161,181)(H,186,187)(H,188,189)(H4,134,135,145)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)/t87-,90-,91-,92+,93-,94+,95-,96-,97-,98-,99+,100-,101-,102-,103-,104-,105-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IZTMILXVDFQVBK-XCMRIGOXSA-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