General Information of the Compound
| Compound ID |
CP0495260
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z)-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 |
C56H88N14O13
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| Molecular Weight |
1165.405
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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/CCC(=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/C56H88N14O13/c1-4-5-19-39(54(81)70-29-16-24-44(70)53(80)67-41(55(82)83)31-35-17-8-6-9-18-35)65-52(79)43-23-15-28-69(43)46(73)32-61-47(74)36(21-12-13-26-57)63-49(76)38-20-10-7-11-25-45(72)62-37(22-14-27-60-56(58)59)48(75)66-40(30-34(2)3)50(77)68-42(33-71)51(78)64-38/h6-10,17-18,34,36-44,71H,4-5,11-16,19-33,57H2,1-3H3,(H,61,74)(H,62,72)(H,63,76)(H,64,78)(H,65,79)(H,66,75)(H,67,80)(H,68,77)(H,82,83)(H4,58,59,60)/b10-7-/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
NGTBYLLVBXHJSP-ZOEZQVHQSA-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