(E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide

C102H98Cl4N24O14S — CID 158861226

IUPAC(E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide
SMILESCC(=O)c1ccc(CC(=O)[C@H](CC(C)(C)C)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cn(C)cn2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1cnc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)nc1.CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C(=O)Cc1ccc(C(C)=O)cc1.O=S=O
InChIInChI=1S/C26H24ClN7O3.C26H22ClN7O3.C26H28ClN5O3.C24H24ClN5O3.O2S/c1-17(35)19-5-3-18(4-6-19)11-25(36)23(13-22-14-33(2)15-28-22)30-26(37)10-7-20-12-21(27)8-9-24(20)34-16-29-31-32-34;1-17(35)20-14-28-25(29-15-20)13-24(36)22(11-18-5-3-2-4-6-18)31-26(37)10-7-19-12-21(27)8-9-23(19)34-16-30-32-33-34;1-17(33)19-7-5-18(6-8-19)13-24(34)22(15-26(2,3)4)29-25(35)12-9-20-14-21(27)10-11-23(20)32-16-28-30-31-32;1-3-4-21(23(32)13-17-5-7-18(8-6-17)16(2)31)27-24(33)12-9-19-14-20(25)10-11-22(19)30-15-26-28-29-30;1-3-2/h3-10,12,14-16,23H,11,13H2,1-2H3,(H,30,37);2-10,12,14-16,22H,11,13H2,1H3,(H,31,37);5-12,14,16,22H,13,15H2,1-4H3,(H,29,35);5-12,14-15,21H,3-4,13H2,1-2H3,(H,27,33);/b2*10-7+;2*12-9+;/t23-;2*22-;21-;/m0000./s1
InChIKeyJARJIMQLUALGDF-QEQZHESXSA-N
MW2057.94 g/mol
LogP12.89
Rot. Bonds39

About (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide

(E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide (PubChem CID 158861226) has the molecular formula C102H98Cl4N24O14S and a molecular weight of 2057.94 g/mol. Its IUPAC name is (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide.

Molecular Properties

Compound Name(E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide
PubChem CID158861226
Molecular FormulaC102H98Cl4N24O14S
Molecular Weight2057.94 g/mol
Exact Mass2054.62
IUPAC Name(E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide
SMILESCC(=O)c1ccc(CC(=O)[C@H](CC(C)(C)C)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cn(C)cn2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1cnc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)nc1.CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C(=O)Cc1ccc(C(C)=O)cc1.O=S=O
InChIInChI=1S/C26H24ClN7O3.C26H22ClN7O3.C26H28ClN5O3.C24H24ClN5O3.O2S/c1-17(35)19-5-3-18(4-6-19)11-25(36)23(13-22-14-33(2)15-28-22)30-26(37)10-7-20-12-21(27)8-9-24(20)34-16-29-31-32-34;1-17(35)20-14-28-25(29-15-20)13-24(36)22(11-18-5-3-2-4-6-18)31-26(37)10-7-19-12-21(27)8-9-23(19)34-16-30-32-33-34;1-17(33)19-7-5-18(6-8-19)13-24(34)22(15-26(2,3)4)29-25(35)12-9-20-14-21(27)10-11-23(20)32-16-28-30-31-32;1-3-4-21(23(32)13-17-5-7-18(8-6-17)16(2)31)27-24(33)12-9-19-14-20(25)10-11-22(19)30-15-26-28-29-30;1-3-2/h3-10,12,14-16,23H,11,13H2,1-2H3,(H,30,37);2-10,12,14-16,22H,11,13H2,1H3,(H,31,37);5-12,14,16,22H,13,15H2,1-4H3,(H,29,35);5-12,14-15,21H,3-4,13H2,1-2H3,(H,27,33);/b2*10-7+;2*12-9+;/t23-;2*22-;21-;/m0000./s1
InChIKeyJARJIMQLUALGDF-QEQZHESXSA-N
XLogP12.89
TPSA505.10 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds39
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002057.94
LogP ≤ 512.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide?
The IUPAC name of (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide (CID 158861226) is (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide.
What is the SMILES notation for (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide?
The canonical SMILES for (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide is CC(=O)c1ccc(CC(=O)[C@H](CC(C)(C)C)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cn(C)cn2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1cnc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)nc1.CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C(=O)Cc1ccc(C(C)=O)cc1.O=S=O.
What is the InChIKey of (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide?
The InChIKey is JARJIMQLUALGDF-QEQZHESXSA-N. The full InChI is InChI=1S/C26H24ClN7O3.C26H22ClN7O3.C26H28ClN5O3.C24H24ClN5O3.O2S/c1-17(35)19-5-3-18(4-6-19)11-25(36)23(13-22-14-33(2)15-28-22)30-26(37)10-7-20-12-21(27)8-9-24(20)34-16-29-31-32-34;1-17(35)20-14-28-25(29-15-20)13-24(36)22(11-18-5-3-2-4-6-18)31-26(37)10-7-19-12-21(27)8-9-23(19)34-16-30-32-33-34;1-17(33)19-7-5-18(6-8-19)13-24(34)22(15-26(2,3)4)29-25(35)12-9-20-14-21(27)10-11-23(20)32-16-28-30-31-32;1-3-4-21(23(32)13-17-5-7-18(8-6-17)16(2)31)27-24(33)12-9-19-14-20(25)10-11-22(19)30-15-26-28-29-30;1-3-2/h3-10,12,14-16,23H,11,13H2,1-2H3,(H,30,37);2-10,12,14-16,22H,11,13H2,1H3,(H,31,37);5-12,14,16,22H,13,15H2,1-4H3,(H,29,35);5-12,14-15,21H,3-4,13H2,1-2H3,(H,27,33);/b2*10-7+;2*12-9+;/t23-;2*22-;21-;/m0000./s1.
What are the key properties of (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide?
(E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide has a molecular weight of 2057.94 g/mol, XLogP of 12.89, 39 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-1-(4-acetylphenyl)-5,5-dimethyl-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-1-(4-acetylphenyl)-2-oxohexan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetylpyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;sulfur dioxide is sourced from PubChem (CID 158861226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).