General Information of the Compound
| Compound ID |
CP0542601
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| Compound Name |
(2S)-2-[[(2S)-1-[(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]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Structure |
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| Formula |
C56H89N15O13
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| Molecular Weight |
1180.42
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C\C=C/C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C56H89N15O13/c1-4-5-19-39(54(82)71-28-15-24-44(71)53(81)68-41(55(83)84)30-34-16-7-6-8-17-34)66-52(80)43-23-14-27-70(43)45(73)31-62-47(75)36(21-11-12-25-57)64-48(76)37-20-10-9-18-35(58)46(74)63-38(22-13-26-61-56(59)60)49(77)67-40(29-33(2)3)50(78)69-42(32-72)51(79)65-37/h6-10,16-17,33,35-44,72H,4-5,11-15,18-32,57-58H2,1-3H3,(H,62,75)(H,63,74)(H,64,76)(H,65,79)(H,66,80)(H,67,77)(H,68,81)(H,69,78)(H,83,84)(H4,59,60,61)/b10-9-/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
DSEYCJJNDKUXDB-IBQGDXEASA-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
Protein ID: PT05078, Apelin receptor