General Information of the Compound
| Compound ID |
CP0502441
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| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C80H135N33O18S2
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| Molecular Weight |
1911.307
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
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| InChI |
InChI=1S/C80H135N33O18S2/c1-43(101-63(118)50(16-7-33-96-76(86)87)102-62(117)48(83)13-6-32-95-75(84)85)61(116)111-58-41-132-133-42-59(70(125)108-55(74(129)130)20-11-36-99-79(92)93)112-67(122)53(19-10-37-100-80(94)131)104-65(120)52(18-9-35-98-78(90)91)106-69(124)57(40-45-24-28-47(115)29-25-45)110-72(127)60-21-12-38-113(60)73(128)54(15-3-5-31-82)107-66(121)49(14-2-4-30-81)103-64(119)51(17-8-34-97-77(88)89)105-68(123)56(109-71(58)126)39-44-22-26-46(114)27-23-44/h22-29,43,48-60,114-115H,2-21,30-42,81-83H2,1H3,(H,101,118)(H,102,117)(H,103,119)(H,104,120)(H,105,123)(H,106,124)(H,107,121)(H,108,125)(H,109,126)(H,110,127)(H,111,116)(H,112,122)(H,129,130)(H4,84,85,95)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H3,94,100,131)/t43-,48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-/m0/s1
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| InChIKey |
BPYCOUYFMFKDKZ-NOYMPMMPSA-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