General Information of the Compound
| Compound ID |
CP0955500
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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-(hexanoylamino)-5-oxo-pentanoic acid
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| Formula |
C121H189IN34O28
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| Molecular Weight |
2694.957
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| Canonical SMILES |
CCCCCC(=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/C121H189IN34O28/c1-5-6-8-34-99(160)143-87(116(177)178)44-46-98(159)134-52-56-181-58-60-183-70-100(161)135-53-57-182-59-61-184-71-101(162)142-82(27-14-17-48-136-118(125)126)104(165)145-83(29-19-50-138-120(129)130)105(166)146-84(43-45-97(124)158)106(167)147-86(28-15-18-49-137-119(127)128)114(175)154-54-21-32-93(154)109(170)148-85(30-20-51-139-121(131)132)113(174)153(4)95(62-73(2)3)111(172)152-91(69-157)108(169)149-88(66-80-67-133-72-141-80)107(168)144-81(26-13-16-47-123)103(164)140-68-102(163)156-92-31-12-11-25-78(92)65-96(156)112(173)150-89(63-75-37-41-79(122)42-38-75)115(176)155-55-22-33-94(155)110(171)151-90(117(179)180)64-74-35-39-77(40-36-74)76-23-9-7-10-24-76/h7,9-10,23-24,35-42,67,72-73,78,81-96,157H,5-6,8,11-22,25-34,43-66,68-71,123H2,1-4H3,(H2,124,158)(H,133,141)(H,134,159)(H,135,161)(H,140,164)(H,142,162)(H,143,160)(H,144,168)(H,145,165)(H,146,166)(H,147,167)(H,148,170)(H,149,169)(H,150,173)(H,151,171)(H,152,172)(H,177,178)(H,179,180)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138)(H4,131,132,139)/t78-,81-,82-,83+,84-,85+,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-/m0/s1
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| InChIKey |
ZGXDOCWAMQSSJD-CJAGVSOLSA-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