General Information of the Compound
| Compound ID |
CP0906803
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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]-5-oxo-2-(tridecanoylamino)pentanoic acid
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| Formula |
C128H203IN34O28
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| Molecular Weight |
2793.146
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| Canonical SMILES |
CCCCCCCCCCCCC(=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/C128H203IN34O28/c1-5-6-7-8-9-10-11-12-13-17-41-106(167)150-94(123(184)185)51-53-105(166)141-59-63-188-65-67-190-77-107(168)142-60-64-189-66-68-191-78-108(169)149-89(34-21-24-55-143-125(132)133)111(172)152-90(36-26-57-145-127(136)137)112(173)153-91(50-52-104(131)165)113(174)154-93(35-22-25-56-144-126(134)135)121(182)161-61-28-39-100(161)116(177)155-92(37-27-58-146-128(138)139)120(181)160(4)102(69-80(2)3)118(179)159-98(76-164)115(176)156-95(73-87-74-140-79-148-87)114(175)151-88(33-20-23-54-130)110(171)147-75-109(170)163-99-38-19-18-32-85(99)72-103(163)119(180)157-96(70-82-44-48-86(129)49-45-82)122(183)162-62-29-40-101(162)117(178)158-97(124(186)187)71-81-42-46-84(47-43-81)83-30-15-14-16-31-83/h14-16,30-31,42-49,74,79-80,85,88-103,164H,5-13,17-29,32-41,50-73,75-78,130H2,1-4H3,(H2,131,165)(H,140,148)(H,141,166)(H,142,168)(H,147,171)(H,149,169)(H,150,167)(H,151,175)(H,152,172)(H,153,173)(H,154,174)(H,155,177)(H,156,176)(H,157,180)(H,158,178)(H,159,179)(H,184,185)(H,186,187)(H4,132,133,143)(H4,134,135,144)(H4,136,137,145)(H4,138,139,146)/t85-,88-,89-,90+,91-,92+,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-/m0/s1
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| InChIKey |
CYRRDGRBFRAIHA-HRAINWGBSA-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