OTM

(2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide

Created: 2014-02-26
Last modified:  2015-02-11

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count64
Aromatic Bond Count28
2D diagram of OTM
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Chemical Component Summary

Name(2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide
FormulaC26 H21 Cl N10 O2
Molecular Weight540.964
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc2cc(c(n1nnnc1)cc2)\C=C\C(=O)NC(C(=O)Nc4ccc(c3nnnn3)cc4)Cc5ccccc5
SMILESCACTVS3.385Clc1ccc(n2cnnn2)c(C=CC(=O)N[CH](Cc3ccccc3)C(=O)Nc4ccc(cc4)c5[nH]nnn5)c1
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
Canonical SMILESCACTVS3.385 Clc1ccc(n2cnnn2)c(/C=C/C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc4ccc(cc4)c5[nH]nnn5)c1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
InChIInChI1.03 InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/m0/s1
InChIKeyInChI1.03 YGQQLNQKNAXOKN-SYZXBLONSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3753020
PubChem 59402039
ChEMBL CHEMBL3753020