General Information of the Compound
| Compound ID |
CP0422362
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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-[6-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoylamino]-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 |
C102H161N31O25
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| Molecular Weight |
2221.602
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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)CCCCCNC(=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/C102H161N31O25/c1-8-55(5)81(95(153)127-74(50-79(106)140)90(148)124-71(45-54(3)4)91(149)131-82(56(6)9-2)96(154)132-83(57(7)135)97(155)123-69(22-17-43-117-102(111)112)86(144)122-70(37-38-78(105)139)88(146)121-68(21-16-42-116-101(109)110)87(145)128-75(99(157)158)48-60-29-35-64(138)36-30-60)130-92(150)72(47-59-27-33-63(137)34-28-59)125-89(147)73(49-61-51-113-53-118-61)126-85(143)67(20-15-41-115-100(107)108)119-80(141)24-11-10-14-40-114-84(142)66(19-12-13-39-103)120-93(151)76(52-134)129-94(152)77-23-18-44-133(77)98(156)65(104)46-58-25-31-62(136)32-26-58/h25-36,51,53-57,65-77,81-83,134-138H,8-24,37-50,52,103-104H2,1-7H3,(H2,105,139)(H2,106,140)(H,113,118)(H,114,142)(H,119,141)(H,120,151)(H,121,146)(H,122,144)(H,123,155)(H,124,148)(H,125,147)(H,126,143)(H,127,153)(H,128,145)(H,129,152)(H,130,150)(H,131,149)(H,132,154)(H,157,158)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t55-,56-,57+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,81-,82-,83-/m0/s1
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| InChIKey |
QHUWIYRYNYUDLJ-CDTCBKJLSA-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