General Information of the Compound
| Compound ID |
CP0406083
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C103H160N32O26
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| Molecular Weight |
2262.611
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C103H160N32O26/c1-8-54(5)81(95(155)128-73(48-79(107)142)89(149)125-70(43-53(3)4)90(150)132-82(55(6)9-2)96(156)133-83(56(7)137)97(157)123-67(20-14-40-117-103(112)113)85(145)122-68(35-36-78(106)141)87(147)121-66(19-13-39-116-102(110)111)86(146)129-74(100(160)161)46-59-27-33-63(140)34-28-59)131-91(151)71(45-58-25-31-62(139)32-26-58)126-88(148)72(47-60-49-114-52-119-60)127-84(144)65(18-12-38-115-101(108)109)120-80(143)50-118-93(153)76-21-15-42-135(76)99(159)69(17-10-11-37-104)124-92(152)75(51-136)130-94(154)77-22-16-41-134(77)98(158)64(105)44-57-23-29-61(138)30-24-57/h23-34,49,52-56,64-77,81-83,136-140H,8-22,35-48,50-51,104-105H2,1-7H3,(H2,106,141)(H2,107,142)(H,114,119)(H,118,153)(H,120,143)(H,121,147)(H,122,145)(H,123,157)(H,124,152)(H,125,149)(H,126,148)(H,127,144)(H,128,155)(H,129,146)(H,130,154)(H,131,151)(H,132,150)(H,133,156)(H,160,161)(H4,108,109,115)(H4,110,111,116)(H4,112,113,117)/t54-,55-,56+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,81-,82-,83-/m0/s1
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| InChIKey |
XUMWSIBVXUHJKM-NGXXPKEMSA-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