V0J
(2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid
Created: | 2020-06-10 |
Last modified: | 2020-09-23 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 91 |
Chiral Atom Count | 1 |
Bond Count | 96 |
Aromatic Bond Count | 29 |
Chemical Component Summary | |
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Name | (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid |
Systematic Name (OpenEye OEToolkits) | (2~{R})-4-[butyl-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid |
Formula | C39 H41 N7 O4 |
Molecular Weight | 671.787 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(C(N1C(C(=O)O)CN(CC1)C(N(Cc2ccc(cc2)c4c(c3nnnn3)cccc4)CCCC)=O)=O)(c5ccccc5)(c6ccccc6)C |
SMILES | CACTVS | 3.385 | CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([CH](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc6 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN(C(C4)C(=O)O)C(=O)C(C)(c5ccccc5)c6ccccc6 |
Canonical SMILES | CACTVS | 3.385 | CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([C@H](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc6 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([C@H](C4)C(=O)O)C(=O)C(C)(c5ccccc5)c6ccccc6 |
InChI | InChI | 1.03 | InChI=1S/C39H41N7O4/c1-3-4-23-44(26-28-19-21-29(22-20-28)32-17-11-12-18-33(32)35-40-42-43-41-35)38(50)45-24-25-46(34(27-45)36(47)48)37(49)39(2,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-22,34H,3-4,23-27H2,1-2H3,(H,47,48)(H,40,41,42,43)/t34-/m1/s1 |
InChIKey | InChI | 1.03 | CKFCJCLSPLLPGD-UUWRZZSWSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 154585755 |