General Information of the Compound
| Compound ID |
CP0953653
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| Compound Name |
16-[[(1S)-4-[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]-1-carboxy-4-oxo-butyl]amino]-16-oxo-hexadecanoic acid
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| Formula |
C131H207IN34O30
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| Molecular Weight |
2865.209
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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)CCCCCCCCCCCCCCC(=O)O)C(=O)O
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| InChI |
InChI=1S/C131H207IN34O30/c1-82(2)71-104(121(184)162-100(78-167)118(181)159-97(75-89-76-143-81-151-89)117(180)154-90(34-21-24-56-133)113(176)150-77-111(173)166-101-39-20-19-33-87(101)74-105(166)122(185)160-98(72-84-46-50-88(132)51-47-84)125(188)165-64-30-41-103(165)120(183)161-99(127(191)192)73-83-44-48-86(49-45-83)85-31-15-14-16-32-85)163(3)123(186)94(38-28-60-149-131(141)142)158-119(182)102-40-29-63-164(102)124(187)95(36-23-26-58-147-129(137)138)157-116(179)93(52-54-106(134)168)156-115(178)92(37-27-59-148-130(139)140)155-114(177)91(35-22-25-57-146-128(135)136)152-110(172)80-196-70-68-194-66-62-145-109(171)79-195-69-67-193-65-61-144-107(169)55-53-96(126(189)190)153-108(170)42-17-12-10-8-6-4-5-7-9-11-13-18-43-112(174)175/h14-16,31-32,44-51,76,81-82,87,90-105,167H,4-13,17-30,33-43,52-75,77-80,133H2,1-3H3,(H2,134,168)(H,143,151)(H,144,169)(H,145,171)(H,150,176)(H,152,172)(H,153,170)(H,154,180)(H,155,177)(H,156,178)(H,157,179)(H,158,182)(H,159,181)(H,160,185)(H,161,183)(H,162,184)(H,174,175)(H,189,190)(H,191,192)(H4,135,136,146)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)/t87-,90-,91-,92+,93-,94+,95-,96-,97-,98-,99+,100-,101-,102-,103-,104-,105-/m0/s1
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| InChIKey |
UQTHMRJPWUIRTN-XCMRIGOXSA-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