General Information of the Compound
| Compound ID |
CP0571181
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| Compound Name |
(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(3-cyclopentyl-4-phenylmethoxyphenyl)propanoic acid
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| Structure |
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| Formula |
C57H85N13O12
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| Molecular Weight |
1144.386
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)C\C=C/C[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c(c1)C1CCCC1)C(O)=O
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| InChI |
InChI=1S/C57H85N13O12/c1-34(2)28-43-53(77)69-45(32-71)54(78)66-41(19-9-8-18-39(59)49(73)64-42(52(76)67-43)21-12-26-62-57(60)61)51(75)65-40(20-10-11-25-58)50(74)63-31-48(72)70-27-13-22-46(70)55(79)68-44(56(80)81)30-36-23-24-47(38(29-36)37-16-6-7-17-37)82-33-35-14-4-3-5-15-35/h3-5,8-9,14-15,23-24,29,34,37,39-46,71H,6-7,10-13,16-22,25-28,30-33,58-59H2,1-2H3,(H,63,74)(H,64,73)(H,65,75)(H,66,78)(H,67,76)(H,68,79)(H,69,77)(H,80,81)(H4,60,61,62)/b9-8-/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
PUYAYSPQKUNTOV-AHBVAWNMSA-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