General Information of the Compound
| Compound ID |
CP0964143
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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-(dodecanoylamino)-5-oxo-pentanoic acid
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| Formula |
C127H201IN34O28
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| Molecular Weight |
2779.119
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| Canonical SMILES |
CCCCCCCCCCCC(=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/C127H201IN34O28/c1-5-6-7-8-9-10-11-12-16-40-105(166)149-93(122(183)184)50-52-104(165)140-58-62-187-64-66-189-76-106(167)141-59-63-188-65-67-190-77-107(168)148-88(33-20-23-54-142-124(131)132)110(171)151-89(35-25-56-144-126(135)136)111(172)152-90(49-51-103(130)164)112(173)153-92(34-21-24-55-143-125(133)134)120(181)160-60-27-38-99(160)115(176)154-91(36-26-57-145-127(137)138)119(180)159(4)101(68-79(2)3)117(178)158-97(75-163)114(175)155-94(72-86-73-139-78-147-86)113(174)150-87(32-19-22-53-129)109(170)146-74-108(169)162-98-37-18-17-31-84(98)71-102(162)118(179)156-95(69-81-43-47-85(128)48-44-81)121(182)161-61-28-39-100(161)116(177)157-96(123(185)186)70-80-41-45-83(46-42-80)82-29-14-13-15-30-82/h13-15,29-30,41-48,73,78-79,84,87-102,163H,5-12,16-28,31-40,49-72,74-77,129H2,1-4H3,(H2,130,164)(H,139,147)(H,140,165)(H,141,167)(H,146,170)(H,148,168)(H,149,166)(H,150,174)(H,151,171)(H,152,172)(H,153,173)(H,154,176)(H,155,175)(H,156,179)(H,157,177)(H,158,178)(H,183,184)(H,185,186)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)/t84-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-/m0/s1
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| InChIKey |
VFFKQQRMJICZKZ-YRSRKIOTSA-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