General Information of the Compound
| Compound ID |
CP0376096
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| Compound Name |
(2R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R,3R)-2-[[(3R,6S,9S,17S,20R,23S,26S,29S)-3-(4-aminobutyl)-9-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-23-[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-26-methyl-2,5,8,11,19,22,25,28-octaoxo-1,4,7,12,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-17-carbonyl]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 |
C100H161N33O26
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| Molecular Weight |
2241.593
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| Canonical SMILES |
CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N1)[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/C100H161N33O26/c1-9-51(5)77(93(154)127-69(45-75(104)139)88(149)125-67(41-50(3)4)90(151)131-78(52(6)10-2)94(155)132-79(54(8)135)95(156)122-64(23-17-39-115-100(109)110)82(143)121-65(33-34-74(103)138)85(146)119-63(22-16-38-114-99(107)108)84(145)128-71(97(158)159)43-56-27-31-59(137)32-28-56)130-86(147)61-19-12-14-36-112-76(140)46-70(124-81(142)60(102)42-55-25-29-58(136)30-26-55)89(150)129-72(48-134)91(152)123-66(20-11-13-35-101)96(157)133-40-18-24-73(133)92(153)117-53(7)80(141)118-62(21-15-37-113-98(105)106)83(144)126-68(87(148)120-61)44-57-47-111-49-116-57/h25-32,47,49-54,60-73,77-79,134-137H,9-24,33-46,48,101-102H2,1-8H3,(H2,103,138)(H2,104,139)(H,111,116)(H,112,140)(H,117,153)(H,118,141)(H,119,146)(H,120,148)(H,121,143)(H,122,156)(H,123,152)(H,124,142)(H,125,149)(H,126,144)(H,127,154)(H,128,145)(H,129,150)(H,130,147)(H,131,151)(H,132,155)(H,158,159)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)/t51-,52-,53+,54+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,70+,71-,72+,73+,77-,78-,79-/m1/s1
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| InChIKey |
HYEQVAADMZTYFM-QXALLVAHSA-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