General Information of the Compound
| Compound ID |
CP0927675
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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]-glycyl-4-aminobenzoyl-L-glutaminyl-L-tryptophyl-L-alanyl-glycyl-L-histidyl-L-phenylalanyl-L-leucinamide
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| Structure |
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| Formula |
C73H101N19O18
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| Molecular Weight |
1532.726
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| Canonical SMILES |
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCNC(=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)CNC(=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/C73H101N19O18/c1-43(2)31-54(66(75)103)85-71(108)55(32-46-11-7-6-8-12-46)86-72(109)57(34-50-36-76-42-80-50)83-59(94)21-22-77-73(110)65(44(3)4)88-67(104)45(5)81-70(107)56(33-48-35-78-52-14-10-9-13-51(48)52)87-69(106)53(19-20-58(74)93)84-68(105)47-15-17-49(18-16-47)82-60(95)37-79-61(96)38-89-23-25-90(39-62(97)98)27-29-92(41-64(101)102)30-28-91(26-24-89)40-63(99)100/h6-18,35-36,42-45,53-57,65,78H,19-34,37-41H2,1-5H3,(H2,74,93)(H2,75,103)(H,76,80)(H,77,110)(H,79,96)(H,81,107)(H,82,95)(H,83,94)(H,84,105)(H,85,108)(H,86,109)(H,87,106)(H,88,104)(H,97,98)(H,99,100)(H,101,102)/t45-,53-,54+,55+,56-,57+,65-/m0/s1
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| InChIKey |
MSXCWQCTBFYGOJ-QGOPSHFCSA-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