(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C107H91Cl4N23O12S — CID 158494825

IUPAC(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@H](Cc2ccccn2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cccnc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cccs2)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
InChIInChI=1S/3C27H23ClN6O3.C26H22ClN5O3S/c1-18(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;1-18(35)21-6-4-19(5-7-21)14-26(36)24(13-20-3-2-12-29-16-20)31-27(37)11-8-22-15-23(28)9-10-25(22)34-17-30-32-33-34;1-18(35)20-7-5-19(6-8-20)14-26(36)24(16-23-4-2-3-13-29-23)31-27(37)12-9-21-15-22(28)10-11-25(21)34-17-30-32-33-34;1-17(33)19-6-4-18(5-7-19)13-25(34)23(15-22-3-2-12-36-22)29-26(35)11-8-20-14-21(27)9-10-24(20)32-16-28-30-31-32/h2-13,16-17,24H,14-15H2,1H3,(H,31,37);2-12,15-17,24H,13-14H2,1H3,(H,31,37);2-13,15,17,24H,14,16H2,1H3,(H,31,37);2-12,14,16,23H,13,15H2,1H3,(H,29,35)/b9-6+;11-8+;12-9+;11-8+/t3*24-;23-/m0000/s1
InChIKeyHJDMESTWXWASTK-SJTZUTGOSA-N
MW2064.93 g/mol
LogP14.53
Rot. Bonds40

About (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 158494825) has the molecular formula C107H91Cl4N23O12S and a molecular weight of 2064.93 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID158494825
Molecular FormulaC107H91Cl4N23O12S
Molecular Weight2064.93 g/mol
Exact Mass2061.57
IUPAC Name(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@H](Cc2ccccn2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cccnc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cccs2)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
InChIInChI=1S/3C27H23ClN6O3.C26H22ClN5O3S/c1-18(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;1-18(35)21-6-4-19(5-7-21)14-26(36)24(13-20-3-2-12-29-16-20)31-27(37)11-8-22-15-23(28)9-10-25(22)34-17-30-32-33-34;1-18(35)20-7-5-19(6-8-20)14-26(36)24(16-23-4-2-3-13-29-23)31-27(37)12-9-21-15-22(28)10-11-25(21)34-17-30-32-33-34;1-17(33)19-6-4-18(5-7-19)13-25(34)23(15-22-3-2-12-36-22)29-26(35)11-8-20-14-21(27)9-10-24(20)32-16-28-30-31-32/h2-13,16-17,24H,14-15H2,1H3,(H,31,37);2-12,15-17,24H,13-14H2,1H3,(H,31,37);2-13,15,17,24H,14,16H2,1H3,(H,31,37);2-12,14,16,23H,13,15H2,1H3,(H,29,35)/b9-6+;11-8+;12-9+;11-8+/t3*24-;23-/m0000/s1
InChIKeyHJDMESTWXWASTK-SJTZUTGOSA-N
XLogP14.53
TPSA466.03 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002064.93
LogP ≤ 514.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 158494825) is (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-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)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccn2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cccnc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cccs2)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.
What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is HJDMESTWXWASTK-SJTZUTGOSA-N. The full InChI is InChI=1S/3C27H23ClN6O3.C26H22ClN5O3S/c1-18(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;1-18(35)21-6-4-19(5-7-21)14-26(36)24(13-20-3-2-12-29-16-20)31-27(37)11-8-22-15-23(28)9-10-25(22)34-17-30-32-33-34;1-18(35)20-7-5-19(6-8-20)14-26(36)24(16-23-4-2-3-13-29-23)31-27(37)12-9-21-15-22(28)10-11-25(21)34-17-30-32-33-34;1-17(33)19-6-4-18(5-7-19)13-25(34)23(15-22-3-2-12-36-22)29-26(35)11-8-20-14-21(27)9-10-24(20)32-16-28-30-31-32/h2-13,16-17,24H,14-15H2,1H3,(H,31,37);2-12,15-17,24H,13-14H2,1H3,(H,31,37);2-13,15,17,24H,14,16H2,1H3,(H,31,37);2-12,14,16,23H,13,15H2,1H3,(H,29,35)/b9-6+;11-8+;12-9+;11-8+/t3*24-;23-/m0000/s1.
What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 2064.93 g/mol, XLogP of 14.53, 40 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-3-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 158494825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).