General Information of the Compound
| Compound ID |
CP0962528
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| Compound Name |
6-[[(1S)-4-[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]-1-carboxy-4-oxo-butyl]amino]-6-oxo-hexanoic acid
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| Formula |
C121H187IN34O30
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| Molecular Weight |
2724.939
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| Canonical SMILES |
CC(C)C[C@@H](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)N(C)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCC(=O)O)C(=O)O
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| InChI |
InChI=1S/C121H187IN34O30/c1-72(2)61-94(111(174)152-90(68-157)108(171)149-87(65-79-66-133-71-141-79)107(170)144-80(24-11-14-46-123)103(166)140-67-101(163)156-91-29-8-7-23-77(91)64-95(156)112(175)150-88(62-74-36-40-78(122)41-37-74)115(178)155-54-20-31-93(155)110(173)151-89(117(181)182)63-73-34-38-76(39-35-73)75-21-5-4-6-22-75)153(3)113(176)84(28-18-50-139-121(131)132)148-109(172)92-30-19-53-154(92)114(177)85(26-13-16-48-137-119(127)128)147-106(169)83(42-44-96(124)158)146-105(168)82(27-17-49-138-120(129)130)145-104(167)81(25-12-15-47-136-118(125)126)142-100(162)70-186-60-58-184-56-52-135-99(161)69-185-59-57-183-55-51-134-97(159)45-43-86(116(179)180)143-98(160)32-9-10-33-102(164)165/h4-6,21-22,34-41,66,71-72,77,80-95,157H,7-20,23-33,42-65,67-70,123H2,1-3H3,(H2,124,158)(H,133,141)(H,134,159)(H,135,161)(H,140,166)(H,142,162)(H,143,160)(H,144,170)(H,145,167)(H,146,168)(H,147,169)(H,148,172)(H,149,171)(H,150,175)(H,151,173)(H,152,174)(H,164,165)(H,179,180)(H,181,182)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138)(H4,131,132,139)/t77-,80-,81-,82+,83-,84+,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95-/m0/s1
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| InChIKey |
YCYMLELKVNTQLS-ABEXAVTLSA-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