General Information of the Compound
| Compound ID |
CP0495402
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,16E,19S)-19-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-14-(2-nitrophenyl)sulfonyl-3,6,9,20-tetraoxo-1,4,7,10,14-pentazacycloicos-16-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C64H97N17O17S
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| Molecular Weight |
1408.649
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(C\C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)S(=O)(=O)c1ccccc1[N+]([O-])=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C64H97N17O17S/c1-4-5-21-45(62(92)80-33-17-26-51(80)61(91)76-47(63(93)94)36-40-18-7-6-8-19-40)74-60(90)50-25-16-32-79(50)53(83)37-70-55(85)42(22-11-13-29-65)72-57(87)44-28-34-78(99(97,98)52-27-10-9-24-49(52)81(95)96)31-14-12-20-41(66)54(84)71-43(23-15-30-69-64(67)68)56(86)75-46(35-39(2)3)58(88)77-48(38-82)59(89)73-44/h6-10,12,14,18-19,24,27,39,41-48,50-51,82H,4-5,11,13,15-17,20-23,25-26,28-38,65-66H2,1-3H3,(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,90)(H,75,86)(H,76,91)(H,77,88)(H,93,94)(H4,67,68,69)/b14-12+/t41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
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| InChIKey |
KZSQPDJPAYDWML-YPKQDUGKSA-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