General Information of the Compound
| Compound ID |
CP0963266
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| 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-(butanoylamino)-5-oxo-pentanoic acid
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| Formula |
C119H185IN34O28
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| Molecular Weight |
2666.903
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| Canonical SMILES |
CCCC(=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
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| InChI |
InChI=1S/C119H185IN34O28/c1-5-21-97(158)141-85(114(175)176)42-44-96(157)132-50-54-179-56-58-181-68-98(159)133-51-55-180-57-59-182-69-99(160)140-80(26-12-15-46-134-116(123)124)102(163)143-81(28-17-48-136-118(127)128)103(164)144-82(41-43-95(122)156)104(165)145-84(27-13-16-47-135-117(125)126)112(173)152-52-19-31-91(152)107(168)146-83(29-18-49-137-119(129)130)111(172)151(4)93(60-71(2)3)109(170)150-89(67-155)106(167)147-86(64-78-65-131-70-139-78)105(166)142-79(25-11-14-45-121)101(162)138-66-100(161)154-90-30-10-9-24-76(90)63-94(154)110(171)148-87(61-73-35-39-77(120)40-36-73)113(174)153-53-20-32-92(153)108(169)149-88(115(177)178)62-72-33-37-75(38-34-72)74-22-7-6-8-23-74/h6-8,22-23,33-40,65,70-71,76,79-94,155H,5,9-21,24-32,41-64,66-69,121H2,1-4H3,(H2,122,156)(H,131,139)(H,132,157)(H,133,159)(H,138,162)(H,140,160)(H,141,158)(H,142,166)(H,143,163)(H,144,164)(H,145,165)(H,146,168)(H,147,167)(H,148,171)(H,149,169)(H,150,170)(H,175,176)(H,177,178)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)/t76-,79-,80-,81+,82-,83+,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,94-/m0/s1
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| InChIKey |
WGESEVVNWGLOMP-KUMCOXFNSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound