General Information of the Compound
| Compound ID |
CP0460071
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| Compound Name |
2-({[(3S)-3-{3-[3-(6-{[(tert-butoxy)carbonyl]amino}hexanamido)-5-(2-{[(1S)-1-carboxy-3-[(2,4-dicarboxybutyl)(hydroxy)phosphoryl]propyl]carbamoyl}ethyl)-7-(3-oxopropyl)adamantan-1-yl]propanamido}-3-carboxypropyl](hydroxy)phosphoryl}methyl)pentanedioic acid
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| Structure |
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| Formula |
C50H80N4O22P2
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| Molecular Weight |
1151.144
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| Canonical SMILES |
CC(C)(C)OC(=O)NCCCCCC(=O)NC12CC3(CCC=O)CC(CCC(=O)N[C@@H](CCP(O)(=O)CC(CCC(O)=O)C(O)=O)C(O)=O)(CC(CCC(=O)N[C@@H](CCP(O)(=O)CC(CCC(O)=O)C(O)=O)C(O)=O)(C3)C1)C2
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| InChI |
InChI=1S/C50H80N4O22P2/c1-46(2,3)76-45(71)51-20-6-4-5-8-38(58)54-50-29-47(17-7-21-55)26-48(30-50,18-13-36(56)52-34(43(67)68)15-22-77(72,73)24-32(41(63)64)9-11-39(59)60)28-49(27-47,31-50)19-14-37(57)53-35(44(69)70)16-23-78(74,75)25-33(42(65)66)10-12-40(61)62/h21,32-35H,4-20,22-31H2,1-3H3,(H,51,71)(H,52,56)(H,53,57)(H,54,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,72,73)(H,74,75)/t32?,33?,34-,35-,47?,48?,49?,50?/m0/s1
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| InChIKey |
UHBBAYIPBQDQCJ-VDBHKRJNSA-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