General Information of the Compound
| Compound ID |
CP0226547
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| Compound Name |
(S)-3-((1S,9S)-9-(isoquinoline-1-carboxamido)-6,10-dioxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxamido)-4-oxobutanoic acid
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| Structure |
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| Formula |
C24H25N5O7
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| Molecular Weight |
495.492
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| Canonical SMILES |
OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12)C=O
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| InChI |
InChI=1S/C24H25N5O7/c30-13-15(12-20(32)33)26-22(34)18-6-3-11-28-19(31)8-7-17(24(36)29(18)28)27-23(35)21-16-5-2-1-4-14(16)9-10-25-21/h1-2,4-5,9-10,13,15,17-18H,3,6-8,11-12H2,(H,26,34)(H,27,35)(H,32,33)/t15-,17-,18-/m0/s1
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| InChIKey |
CUVNEENHHCPUBW-SZMVWBNQSA-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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