General Information of the Compound
| Compound ID |
CP0901770
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| Compound Name |
N-[(3beta,5beta,12alpha)-3-[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]-4-aminobenzoyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C66H96N18O17S
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| Molecular Weight |
1445.67
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C66H96N18O17S/c1-38(2)27-49(64(99)76-47(59(68)94)17-26-102-6)78-65(100)51(29-44-31-69-37-72-44)75-53(86)32-71-66(101)58(39(3)4)80-60(95)40(5)73-63(98)50(28-42-30-70-46-10-8-7-9-45(42)46)79-62(97)48(15-16-52(67)85)77-61(96)41-11-13-43(14-12-41)74-54(87)33-81-18-20-82(34-55(88)89)22-24-84(36-57(92)93)25-23-83(21-19-81)35-56(90)91/h7-14,30-31,37-40,47-51,58,70H,15-29,32-36H2,1-6H3,(H2,67,85)(H2,68,94)(H,69,72)(H,71,101)(H,73,98)(H,74,87)(H,75,86)(H,76,99)(H,77,96)(H,78,100)(H,79,97)(H,80,95)(H,88,89)(H,90,91)(H,92,93)/t40-,47-,48-,49-,50-,51-,58-/m0/s1
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| InChIKey |
RUTSMJHEPHRUMY-QUVMVMARSA-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