General Information of the Compound
| Compound ID |
CP0392427
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| Compound Name |
(4R,7S,10S,13S,16R)-10-(4-aminobutyl)-16-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
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| Structure |
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| Formula |
C61H98N22O15S2
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| Molecular Weight |
1443.728
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C61H98N22O15S2/c1-34(85)49(83-55(94)42(27-36-16-6-3-7-17-36)75-47(87)29-72-46(86)28-73-51(90)37(64)26-35-14-4-2-5-15-35)59(98)74-30-48(88)76-44-32-99-100-33-45(58(97)80-40(20-12-24-70-60(66)67)52(91)77-38(50(65)89)18-8-10-22-62)82-56(95)43(31-84)81-54(93)39(19-9-11-23-63)78-53(92)41(79-57(44)96)21-13-25-71-61(68)69/h2-7,14-17,34,37-45,49,84-85H,8-13,18-33,62-64H2,1H3,(H2,65,89)(H,72,86)(H,73,90)(H,74,98)(H,75,87)(H,76,88)(H,77,91)(H,78,92)(H,79,96)(H,80,97)(H,81,93)(H,82,95)(H,83,94)(H4,66,67,70)(H4,68,69,71)/t34-,37+,38+,39+,40+,41+,42+,43+,44+,45+,49+/m1/s1
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| InChIKey |
LWLOMOQAPARWDL-CTFKUAQKSA-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