General Information of the Compound
| Compound ID |
CP0923272
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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-(hexadecanoylamino)-5-oxo-pentanoic acid
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| Formula |
C131H209IN34O28
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| Molecular Weight |
2835.227
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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/C131H209IN34O28/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-44-109(170)153-97(126(187)188)54-56-108(169)144-62-66-191-68-70-193-80-110(171)145-63-67-192-69-71-194-81-111(172)152-92(37-24-27-58-146-128(135)136)114(175)155-93(39-29-60-148-130(139)140)115(176)156-94(53-55-107(134)168)116(177)157-96(38-25-28-59-147-129(137)138)124(185)164-64-31-42-103(164)119(180)158-95(40-30-61-149-131(141)142)123(184)163(4)105(72-83(2)3)121(182)162-101(79-167)118(179)159-98(76-90-77-143-82-151-90)117(178)154-91(36-23-26-57-133)113(174)150-78-112(173)166-102-41-22-21-35-88(102)75-106(166)122(183)160-99(73-85-47-51-89(132)52-48-85)125(186)165-65-32-43-104(165)120(181)161-100(127(189)190)74-84-45-49-87(50-46-84)86-33-18-17-19-34-86/h17-19,33-34,45-52,77,82-83,88,91-106,167H,5-16,20-32,35-44,53-76,78-81,133H2,1-4H3,(H2,134,168)(H,143,151)(H,144,169)(H,145,171)(H,150,174)(H,152,172)(H,153,170)(H,154,178)(H,155,175)(H,156,176)(H,157,177)(H,158,180)(H,159,179)(H,160,183)(H,161,181)(H,162,182)(H,187,188)(H,189,190)(H4,135,136,146)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)/t88-,91-,92-,93+,94-,95+,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-/m0/s1
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| InChIKey |
BUDKLOQRAPRGJV-ZSBQYRKRSA-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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| ChEMBL ID | |||||||||||||||||||
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