General Information of the Compound
| Compound ID |
CP0914619
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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-(heptadecanoylamino)-5-oxo-pentanoic acid
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| Formula |
C132H211IN34O28
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| Molecular Weight |
2849.254
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| Canonical SMILES |
CCCCCCCCCCCCCCCCC(=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/C132H211IN34O28/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-45-110(171)154-98(127(188)189)55-57-109(170)145-63-67-192-69-71-194-81-111(172)146-64-68-193-70-72-195-82-112(173)153-93(38-25-28-59-147-129(136)137)115(176)156-94(40-30-61-149-131(140)141)116(177)157-95(54-56-108(135)169)117(178)158-97(39-26-29-60-148-130(138)139)125(186)165-65-32-43-104(165)120(181)159-96(41-31-62-150-132(142)143)124(185)164(4)106(73-84(2)3)122(183)163-102(80-168)119(180)160-99(77-91-78-144-83-152-91)118(179)155-92(37-24-27-58-134)114(175)151-79-113(174)167-103-42-23-22-36-89(103)76-107(167)123(184)161-100(74-86-48-52-90(133)53-49-86)126(187)166-66-33-44-105(166)121(182)162-101(128(190)191)75-85-46-50-88(51-47-85)87-34-19-18-20-35-87/h18-20,34-35,46-53,78,83-84,89,92-107,168H,5-17,21-33,36-45,54-77,79-82,134H2,1-4H3,(H2,135,169)(H,144,152)(H,145,170)(H,146,172)(H,151,175)(H,153,173)(H,154,171)(H,155,179)(H,156,176)(H,157,177)(H,158,178)(H,159,181)(H,160,180)(H,161,184)(H,162,182)(H,163,183)(H,188,189)(H,190,191)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)(H4,142,143,150)/t89-,92-,93-,94+,95-,96+,97-,98-,99-,100-,101+,102-,103-,104-,105-,106-,107-/m0/s1
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| InChIKey |
LYZHYQOHOIZJCU-AOTOVXJYSA-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