3Y4

methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate

Created: 2014-12-09
Last modified:  2015-02-18

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count1
Bond Count72
Aromatic Bond Count28
2D diagram of 3Y4
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Chemical Component Summary

Namemethyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
Systematic Name (OpenEye OEToolkits)methyl N-[4-[4-chloranyl-2-[(1S)-1-[3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]propanoylamino]-2-phenyl-ethyl]-1H-imidazol-5-yl]phenyl]carbamate
FormulaC29 H26 Cl2 N8 O3
Molecular Weight605.475
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OC)Nc1ccc(cc1)c2c(Cl)nc(n2)C(NC(=O)CCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5
SMILESCACTVS3.385COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5
SMILESOpenEye OEToolkits1.9.2COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(Cc3ccccc3)NC(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl
Canonical SMILESCACTVS3.385 COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5
Canonical SMILESOpenEye OEToolkits1.9.2 COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3ccccc3)NC(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl
InChIInChI1.03 InChI=1S/C29H26Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1
InChIKeyInChI1.03 QPRIEKZFCOMXST-QHCPKHFHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3398640
PubChem 24765713
ChEMBL CHEMBL3398640