General Information of the Compound
| Compound ID |
CP0477719
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| Compound Name |
(3S)-4-amino-3-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[4-[3-[(2R)-3-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
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| Formula |
C108H163N37O43S
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| Molecular Weight |
2699.775
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(N)=O)C1=O)C(N)=O
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| InChI |
InChI=1S/C108H163N37O43S/c1-51(129-73(150)43-128-105(187)88(53(3)147)144-103(185)62(32-55-19-8-5-9-20-55)132-75(152)42-121-72(149)40-122-93(175)56(111)31-54-17-6-4-7-18-54)91(173)138-59(23-14-28-118-107(114)115)99(181)140-57(21-10-12-26-109)101(183)142-68(49-146)104(186)130-52(2)92(174)139-60(24-15-29-119-108(116)117)100(182)141-58(22-11-13-27-110)102(184)143-69(90(113)172)50-189-70-39-81(158)145(106(70)188)30-16-25-71(148)120-41-74(151)133-63(34-83(161)162)94(176)124-45-77(154)135-65(36-85(165)166)96(178)126-47-79(156)137-67(38-87(169)170)98(180)127-48-80(157)136-66(37-86(167)168)97(179)125-46-78(155)134-64(35-84(163)164)95(177)123-44-76(153)131-61(89(112)171)33-82(159)160/h4-9,17-20,51-53,56-70,88,146-147H,10-16,21-50,109-111H2,1-3H3,(H2,112,171)(H2,113,172)(H,120,148)(H,121,149)(H,122,175)(H,123,177)(H,124,176)(H,125,179)(H,126,178)(H,127,180)(H,128,187)(H,129,150)(H,130,186)(H,131,153)(H,132,152)(H,133,151)(H,134,155)(H,135,154)(H,136,157)(H,137,156)(H,138,173)(H,139,174)(H,140,181)(H,141,182)(H,142,183)(H,143,184)(H,144,185)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H4,114,115,118)(H4,116,117,119)/t51-,52-,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70?,88-/m0/s1
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| InChIKey |
FMHBYNUBFXSJGA-QIHIHDHLSA-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