General Information of the Compound
| Compound ID |
CP0946304
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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-(octanoylamino)-5-oxo-pentanoic acid
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| Formula |
C123H193IN34O28
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| Molecular Weight |
2723.011
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| Canonical SMILES |
CCCCCCCC(=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/C123H193IN34O28/c1-5-6-7-8-12-36-101(162)145-89(118(179)180)46-48-100(161)136-54-58-183-60-62-185-72-102(163)137-55-59-184-61-63-186-73-103(164)144-84(29-16-19-50-138-120(127)128)106(167)147-85(31-21-52-140-122(131)132)107(168)148-86(45-47-99(126)160)108(169)149-88(30-17-20-51-139-121(129)130)116(177)156-56-23-34-95(156)111(172)150-87(32-22-53-141-123(133)134)115(176)155(4)97(64-75(2)3)113(174)154-93(71-159)110(171)151-90(68-82-69-135-74-143-82)109(170)146-83(28-15-18-49-125)105(166)142-70-104(165)158-94-33-14-13-27-80(94)67-98(158)114(175)152-91(65-77-39-43-81(124)44-40-77)117(178)157-57-24-35-96(157)112(173)153-92(119(181)182)66-76-37-41-79(42-38-76)78-25-10-9-11-26-78/h9-11,25-26,37-44,69,74-75,80,83-98,159H,5-8,12-24,27-36,45-68,70-73,125H2,1-4H3,(H2,126,160)(H,135,143)(H,136,161)(H,137,163)(H,142,166)(H,144,164)(H,145,162)(H,146,170)(H,147,167)(H,148,168)(H,149,169)(H,150,172)(H,151,171)(H,152,175)(H,153,173)(H,154,174)(H,179,180)(H,181,182)(H4,127,128,138)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)/t80-,83-,84-,85+,86-,87+,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-/m0/s1
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| InChIKey |
GNUFYQITINJLPN-ZTPODBFVSA-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