(E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

C111H107Cl4F2N25O14S — CID 157452741

IUPAC(E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
SMILESC=C(O)c1ccc(CC(=O)[C@H](CCC2CCCCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cc(C)nn2C)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(C(C)=O)cn2)n1.CS(=O)(=O)CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C29H25ClFN5O5S.C29H32ClN5O3.C27H26ClN7O3.C26H24ClFN8O3/c1-42(40,41)17-28(38)23-10-7-20(13-24(23)31)15-27(37)25(14-19-5-3-2-4-6-19)33-29(39)12-8-21-16-22(30)9-11-26(21)36-18-32-34-35-36;1-20(36)23-10-7-22(8-11-23)17-28(37)26(14-9-21-5-3-2-4-6-21)32-29(38)16-12-24-18-25(30)13-15-27(24)35-19-31-33-34-35;1-17-12-23(34(3)31-17)15-24(26(37)13-19-4-6-20(7-5-19)18(2)36)30-27(38)11-8-21-14-22(28)9-10-25(21)35-16-29-32-33-35;1-3-35-11-10-19(32-35)12-22(24(38)13-18-5-4-17(14-29-18)16(2)37)31-25(39)9-6-20-23(36-15-30-33-34-36)8-7-21(27)26(20)28/h2-13,16,18,25H,14-15,17H2,1H3,(H,33,39);7-8,10-13,15-16,18-19,21,26,36H,1-6,9,14,17H2,(H,32,38);4-12,14,16,24H,13,15H2,1-3H3,(H,30,38);4-11,14-15,22H,3,12-13H2,1-2H3,(H,31,39)/b12-8+;16-12+;11-8+;9-6+/t25-;26-;24-;22-/m0000/s1
InChIKeyBSZIQHVLPNQCRY-UXRZRTBWSA-N
MW2227.11 g/mol
LogP14.68
Rot. Bonds44

About (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 157452741) has the molecular formula C111H107Cl4F2N25O14S and a molecular weight of 2227.11 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
PubChem CID157452741
Molecular FormulaC111H107Cl4F2N25O14S
Molecular Weight2227.11 g/mol
Exact Mass2223.69
IUPAC Name(E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
SMILESC=C(O)c1ccc(CC(=O)[C@H](CCC2CCCCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cc(C)nn2C)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(C(C)=O)cn2)n1.CS(=O)(=O)CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F
InChIInChI=1S/C29H25ClFN5O5S.C29H32ClN5O3.C27H26ClN7O3.C26H24ClFN8O3/c1-42(40,41)17-28(38)23-10-7-20(13-24(23)31)15-27(37)25(14-19-5-3-2-4-6-19)33-29(39)12-8-21-16-22(30)9-11-26(21)36-18-32-34-35-36;1-20(36)23-10-7-22(8-11-23)17-28(37)26(14-9-21-5-3-2-4-6-21)32-29(38)16-12-24-18-25(30)13-15-27(24)35-19-31-33-34-35;1-17-12-23(34(3)31-17)15-24(26(37)13-19-4-6-20(7-5-19)18(2)36)30-27(38)11-8-21-14-22(28)9-10-25(21)35-16-29-32-33-35;1-3-35-11-10-19(32-35)12-22(24(38)13-18-5-4-17(14-29-18)16(2)37)31-25(39)9-6-20-23(36-15-30-33-34-36)8-7-21(27)26(20)28/h2-13,16,18,25H,14-15,17H2,1H3,(H,33,39);7-8,10-13,15-16,18-19,21,26,36H,1-6,9,14,17H2,(H,32,38);4-12,14,16,24H,13,15H2,1-3H3,(H,30,38);4-11,14-15,22H,3,12-13H2,1-2H3,(H,31,39)/b12-8+;16-12+;11-8+;9-6+/t25-;26-;24-;22-/m0000/s1
InChIKeyBSZIQHVLPNQCRY-UXRZRTBWSA-N
XLogP14.68
TPSA513.19 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds44
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002227.11
LogP ≤ 514.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide);N-[(2R)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]-4-hydroxy-2-methylidene-1H-quinoline-6-carboxamide
CID 158128542
(E)-N-[(3S)-5-(4-acetylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;1-[4-chloro-2-[(E)-3-[[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]triazole-4-carboxylic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-1-(4-fluorophenyl)-3-oxo-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[3-oxo-1-phenyl-4-[4-(4H-pyrazol-3-yl)phenyl]butan-2-yl]prop-2-enamide
CID 159766476
(E)-N-[(2S)-4-(3-acetyl-1H-indazol-5-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(3S)-5-(1-acetylpiperidin-4-yl)-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-3-oxo-1-phenylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 159856404
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-hydroxy-2-methylidene-1H-quinolin-6-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]prop-2-enamide;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide);bis(3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]propanamide)
CID 160486488
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1,1-dioxothian-4-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(1S)-3-(4-acetylphenyl)-2-oxo-1-piperidin-3-ylpropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-[(2R)-pyrrolidin-2-yl]butan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 160507274
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(azetidin-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-cyclohexyl-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-piperidin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 161194762

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide (CID 157452741) is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is C=C(O)c1ccc(CC(=O)[C@H](CCC2CCCCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cc(C)nn2C)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(C(C)=O)cn2)n1.CS(=O)(=O)CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1F.
What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
The InChIKey is BSZIQHVLPNQCRY-UXRZRTBWSA-N. The full InChI is InChI=1S/C29H25ClFN5O5S.C29H32ClN5O3.C27H26ClN7O3.C26H24ClFN8O3/c1-42(40,41)17-28(38)23-10-7-20(13-24(23)31)15-27(37)25(14-19-5-3-2-4-6-19)33-29(39)12-8-21-16-22(30)9-11-26(21)36-18-32-34-35-36;1-20(36)23-10-7-22(8-11-23)17-28(37)26(14-9-21-5-3-2-4-6-21)32-29(38)16-12-24-18-25(30)13-15-27(24)35-19-31-33-34-35;1-17-12-23(34(3)31-17)15-24(26(37)13-19-4-6-20(7-5-19)18(2)36)30-27(38)11-8-21-14-22(28)9-10-25(21)35-16-29-32-33-35;1-3-35-11-10-19(32-35)12-22(24(38)13-18-5-4-17(14-29-18)16(2)37)31-25(39)9-6-20-23(36-15-30-33-34-36)8-7-21(27)26(20)28/h2-13,16,18,25H,14-15,17H2,1H3,(H,33,39);7-8,10-13,15-16,18-19,21,26,36H,1-6,9,14,17H2,(H,32,38);4-12,14,16,24H,13,15H2,1-3H3,(H,30,38);4-11,14-15,22H,3,12-13H2,1-2H3,(H,31,39)/b12-8+;16-12+;11-8+;9-6+/t25-;26-;24-;22-/m0000/s1.
What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide?
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 2227.11 g/mol, XLogP of 14.68, 44 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(2,5-dimethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(5-acetyl-2-pyridinyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(3S)-5-cyclohexyl-1-[4-(1-hydroxyethenyl)phenyl]-2-oxopentan-3-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-[3-fluoro-4-(2-methylsulfonylacetyl)phenyl]-3-oxo-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 157452741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).