General Information of the Compound
| Compound ID |
CP0944532
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| Compound Name |
DTPA-DLys-Pro-Arg-Phe(4-Gu)-Arg-Pro-Tyr-tBuGly-Leu-OH
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| Structure |
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| Formula |
C67H104N18O19
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| Molecular Weight |
1465.676
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)(C)C)C(=O)O
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| InChI |
InChI=1S/C67H104N18O19/c1-39(2)31-48(64(103)104)79-61(100)56(67(3,4)5)80-58(97)47(33-41-17-21-43(86)22-18-41)78-60(99)50-14-10-26-85(50)63(102)45(12-8-24-73-65(69)70)76-57(96)46(32-40-15-19-42(20-16-40)74-66(71)72)77-59(98)49-13-9-25-84(49)62(101)44(11-6-7-23-68)75-51(87)34-82(36-53(90)91)29-27-81(35-52(88)89)28-30-83(37-54(92)93)38-55(94)95/h15-22,39,44-50,56,86H,6-14,23-38,68H2,1-5H3,(H,75,87)(H,76,96)(H,77,98)(H,78,99)(H,79,100)(H,80,97)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,103,104)(H4,69,70,73)(H4,71,72,74)/t44-,45+,46+,47+,48+,49+,50+,56-/m1/s1
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| InChIKey |
NGHVUEJSKRCXOE-YYEFLYTNSA-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