General Information of the Compound
| Compound ID |
CP0130120
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C73H118N16O27
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| Molecular Weight |
1651.832
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C73H118N16O27/c1-11-37(8)59(88-66(108)45(23-27-56(101)102)79-63(105)43(21-25-54(97)98)81-72(114)60(39(10)91)89-62(104)41(75)19-15-16-28-74)71(113)85-49(33-90)68(110)80-44(22-26-55(99)100)65(107)87-58(36(6)7)70(112)83-47(31-51(76)93)67(109)82-46(29-34(2)3)50(92)32-52(94)86-57(35(4)5)69(111)77-38(9)61(103)78-42(20-24-53(95)96)64(106)84-48(73(115)116)30-40-17-13-12-14-18-40/h12-14,17-18,34-39,41-50,57-60,90-92H,11,15-16,19-33,74-75H2,1-10H3,(H2,76,93)(H,77,111)(H,78,103)(H,79,105)(H,80,110)(H,81,114)(H,82,109)(H,83,112)(H,84,106)(H,85,113)(H,86,94)(H,87,107)(H,88,108)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,115,116)/t37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,57-,58-,59-,60-/m0/s1
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| InChIKey |
CQTBDEGWLSDJEP-JMAXQNTPSA-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