General Information of the Compound
| Compound ID |
CP0946305
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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-(tetradecanoylamino)pentanoic acid
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| Formula |
C129H205IN34O28
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| Molecular Weight |
2807.173
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| Canonical SMILES |
CCCCCCCCCCCCCC(=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/C129H205IN34O28/c1-5-6-7-8-9-10-11-12-13-14-18-42-107(168)151-95(124(185)186)52-54-106(167)142-60-64-189-66-68-191-78-108(169)143-61-65-190-67-69-192-79-109(170)150-90(35-22-25-56-144-126(133)134)112(173)153-91(37-27-58-146-128(137)138)113(174)154-92(51-53-105(132)166)114(175)155-94(36-23-26-57-145-127(135)136)122(183)162-62-29-40-101(162)117(178)156-93(38-28-59-147-129(139)140)121(182)161(4)103(70-81(2)3)119(180)160-99(77-165)116(177)157-96(74-88-75-141-80-149-88)115(176)152-89(34-21-24-55-131)111(172)148-76-110(171)164-100-39-20-19-33-86(100)73-104(164)120(181)158-97(71-83-45-49-87(130)50-46-83)123(184)163-63-30-41-102(163)118(179)159-98(125(187)188)72-82-43-47-85(48-44-82)84-31-16-15-17-32-84/h15-17,31-32,43-50,75,80-81,86,89-104,165H,5-14,18-30,33-42,51-74,76-79,131H2,1-4H3,(H2,132,166)(H,141,149)(H,142,167)(H,143,169)(H,148,172)(H,150,170)(H,151,168)(H,152,176)(H,153,173)(H,154,174)(H,155,175)(H,156,178)(H,157,177)(H,158,181)(H,159,179)(H,160,180)(H,185,186)(H,187,188)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)/t86-,89-,90-,91+,92-,93+,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-/m0/s1
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| InChIKey |
RKRITYTXPFBPNR-JZLKEKCXSA-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