General Information of the Compound
| Compound ID |
CP0964144
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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-(3-carboxypropanoylamino)-5-oxo-pentanoic acid
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| Formula |
C119H183IN34O30
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| Molecular Weight |
2696.885
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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)CCC(=O)O)C(=O)O
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| InChI |
InChI=1S/C119H183IN34O30/c1-70(2)59-92(109(172)150-88(66-155)106(169)147-85(63-77-64-131-69-139-77)105(168)142-78(22-9-12-44-121)101(164)138-65-99(161)154-89-27-8-7-21-75(89)62-93(154)110(173)148-86(60-72-32-36-76(120)37-33-72)113(176)153-52-18-29-91(153)108(171)149-87(115(179)180)61-71-30-34-74(35-31-71)73-19-5-4-6-20-73)151(3)111(174)82(26-16-48-137-119(129)130)146-107(170)90-28-17-51-152(90)112(175)83(24-11-14-46-135-117(125)126)145-104(167)81(38-40-94(122)156)144-103(166)80(25-15-47-136-118(127)128)143-102(165)79(23-10-13-45-134-116(123)124)140-98(160)68-184-58-56-182-54-50-133-97(159)67-183-57-55-181-53-49-132-95(157)41-39-84(114(177)178)141-96(158)42-43-100(162)163/h4-6,19-20,30-37,64,69-70,75,78-93,155H,7-18,21-29,38-63,65-68,121H2,1-3H3,(H2,122,156)(H,131,139)(H,132,157)(H,133,159)(H,138,164)(H,140,160)(H,141,158)(H,142,168)(H,143,165)(H,144,166)(H,145,167)(H,146,170)(H,147,169)(H,148,173)(H,149,171)(H,150,172)(H,162,163)(H,177,178)(H,179,180)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)/t75-,78-,79-,80+,81-,82+,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-/m0/s1
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| InChIKey |
FSHDNAAOTDFCNE-CGAGTDCHSA-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