General Information of the Compound
| Compound ID |
CP0966162
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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-(decanoylamino)-5-oxo-pentanoic acid
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| Formula |
C125H197IN34O28
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| Molecular Weight |
2751.065
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| Canonical SMILES |
CCCCCCCCCC(=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/C125H197IN34O28/c1-5-6-7-8-9-10-14-38-103(164)147-91(120(181)182)48-50-102(163)138-56-60-185-62-64-187-74-104(165)139-57-61-186-63-65-188-75-105(166)146-86(31-18-21-52-140-122(129)130)108(169)149-87(33-23-54-142-124(133)134)109(170)150-88(47-49-101(128)162)110(171)151-90(32-19-22-53-141-123(131)132)118(179)158-58-25-36-97(158)113(174)152-89(34-24-55-143-125(135)136)117(178)157(4)99(66-77(2)3)115(176)156-95(73-161)112(173)153-92(70-84-71-137-76-145-84)111(172)148-85(30-17-20-51-127)107(168)144-72-106(167)160-96-35-16-15-29-82(96)69-100(160)116(177)154-93(67-79-41-45-83(126)46-42-79)119(180)159-59-26-37-98(159)114(175)155-94(121(183)184)68-78-39-43-81(44-40-78)80-27-12-11-13-28-80/h11-13,27-28,39-46,71,76-77,82,85-100,161H,5-10,14-26,29-38,47-70,72-75,127H2,1-4H3,(H2,128,162)(H,137,145)(H,138,163)(H,139,165)(H,144,168)(H,146,166)(H,147,164)(H,148,172)(H,149,169)(H,150,170)(H,151,171)(H,152,174)(H,153,173)(H,154,177)(H,155,175)(H,156,176)(H,181,182)(H,183,184)(H4,129,130,140)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)/t82-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-/m0/s1
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| InChIKey |
SZHGDJPNMBTLJA-JATCGGIVSA-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