General Information of the Compound
| Compound ID |
CP0448030
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| Compound Name |
N'-[(2S)-1-[2-[4-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-1-azaspiro[5.5]undecan-1-yl]ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
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| Formula |
C79H144ClN9O29
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| Molecular Weight |
1719.508
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| Canonical SMILES |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCN1CCC(CC11CCCCC1)NC(=O)C(=O)Nc1ccc(Cl)cc1
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| InChI |
InChI=1S/C79H144ClN9O29/c1-95-22-23-97-26-27-99-30-31-101-34-35-103-38-39-105-42-43-107-46-47-109-50-51-111-54-55-113-58-59-115-62-63-117-66-67-118-65-64-116-61-60-114-57-56-112-53-52-110-49-48-108-45-44-106-41-40-104-37-36-102-33-32-100-29-28-98-25-24-96-21-18-83-73(90)11-12-74(91)88-72(6-5-16-85-78(81)82)75(92)84-17-20-89-19-13-71(68-79(89)14-3-2-4-15-79)87-77(94)76(93)86-70-9-7-69(80)8-10-70/h7-10,71-72H,2-6,11-68H2,1H3,(H,83,90)(H,84,92)(H,86,93)(H,87,94)(H,88,91)(H4,81,82,85)/t71?,72-/m0/s1
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| InChIKey |
DERQZWZQLSONAD-ICVNMNBOSA-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