General Information of the Compound
| Compound ID |
CP0525452
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| Compound Name |
(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C53H77N11O17S2
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| Molecular Weight |
1204.393
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C53H77N11O17S2/c1-27(2)42(53(80)81)62-50(77)38(26-83)61-47(74)35(23-30-14-16-31(66)17-15-30)57-45(72)33(12-7-8-20-54)56-46(73)34(22-29-10-5-4-6-11-29)58-49(76)37(25-82)60-48(75)36(24-41(69)70)59-51(78)39-13-9-21-64(39)52(79)43(28(3)65)63-44(71)32(55)18-19-40(67)68/h4-6,10-11,14-17,27-28,32-39,42-43,65-66,82-83H,7-9,12-13,18-26,54-55H2,1-3H3,(H,56,73)(H,57,72)(H,58,76)(H,59,78)(H,60,75)(H,61,74)(H,62,77)(H,63,71)(H,67,68)(H,69,70)(H,80,81)/t28-,32+,33+,34+,35+,36+,37+,38+,39-,42+,43+/m1/s1
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| InChIKey |
OSQTYEDYJVVPSO-XVZISOOWSA-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