(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

C107H109Cl4FN24O12 — CID 161194762

About (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

(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 (PubChem CID 161194762) has the molecular formula C107H109Cl4FN24O12 and a molecular weight of 2084.01 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161194762
• Molecular Formula: C107H109Cl4FN24O12
• Molecular Weight: 2084.01 g/mol
• Exact Mass: 2080.74
• IUPAC Name: (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
• SMILES: CC(=O)c1ccc(CC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CC2CCNCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CC2CNC2)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)cc2)n1
• InChI: InChI=1S/C28H30ClN5O3.C27H25ClFN7O3.C27H29ClN6O3.C25H25ClN6O3/c1-19(35)22-9-7-21(8-10-22)16-27(36)25(15-20-5-3-2-4-6-20)31-28(37)14-11-23-17-24(29)12-13-26(23)34-18-30-32-33-34;1-3-35-13-12-20(32-35)15-23(25(38)14-18-4-6-19(7-5-18)17(2)37)31-26(39)11-8-21-24(36-16-30-33-34-36)10-9-22(28)27(21)29;1-18(35)21-4-2-19(3-5-21)15-26(36)24(14-20-10-12-29-13-11-20)31-27(37)9-6-22-16-23(28)7-8-25(22)34-17-30-32-33-34;1-16(33)19-4-2-17(3-5-19)11-24(34)22(10-18-13-27-14-18)29-25(35)9-6-20-12-21(26)7-8-23(20)32-15-28-30-31-32/h7-14,17-18,20,25H,2-6,15-16H2,1H3,(H,31,37);4-13,16,23H,3,14-15H2,1-2H3,(H,31,39);2-9,16-17,20,24,29H,10-15H2,1H3,(H,31,37);2-9,12,15,18,22,27H,10-11,13-14H2,1H3,(H,29,35)/b14-11+;11-8+;2*9-6+/t25-;23-;24-;22-/m0000/s1
• InChIKey: UUETVAJLERDBSR-XSOKTUDQSA-N
• XLogP: 13.88
• TPSA: 469.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 41
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2084.01
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)c1ccc(CC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CC2CCNCC2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](CC2CNC2)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)cc2)n1.

What is the InChIKey of (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?

The InChIKey is UUETVAJLERDBSR-XSOKTUDQSA-N. The full InChI is InChI=1S/C28H30ClN5O3.C27H25ClFN7O3.C27H29ClN6O3.C25H25ClN6O3/c1-19(35)22-9-7-21(8-10-22)16-27(36)25(15-20-5-3-2-4-6-20)31-28(37)14-11-23-17-24(29)12-13-26(23)34-18-30-32-33-34;1-3-35-13-12-20(32-35)15-23(25(38)14-18-4-6-19(7-5-18)17(2)37)31-26(39)11-8-21-24(36-16-30-33-34-36)10-9-22(28)27(21)29;1-18(35)21-4-2-19(3-5-21)15-26(36)24(14-20-10-12-29-13-11-20)31-27(37)9-6-22-16-23(28)7-8-25(22)34-17-30-32-33-34;1-16(33)19-4-2-17(3-5-19)11-24(34)22(10-18-13-27-14-18)29-25(35)9-6-20-12-21(26)7-8-23(20)32-15-28-30-31-32/h7-14,17-18,20,25H,2-6,15-16H2,1H3,(H,31,37);4-13,16,23H,3,14-15H2,1-2H3,(H,31,39);2-9,16-17,20,24,29H,10-15H2,1H3,(H,31,37);2-9,12,15,18,22,27H,10-11,13-14H2,1H3,(H,29,35)/b14-11+;11-8+;2*9-6+/t25-;23-;24-;22-/m0000/s1.

What are the key properties of (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?

(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 has a molecular weight of 2084.01 g/mol, XLogP of 13.88, 41 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161194762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).