(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

C108H89Cl4F3N24O14 — CID 160975198

IUPAC(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@H](Cc2ccc(=O)[nH]c2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccc(=O)[nH]c2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cccnc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccncc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C27H22ClFN6O4.2C27H22ClFN6O3.C27H23ClN6O4/c1-16(36)19-5-2-17(3-6-19)13-24(37)22(12-18-4-10-25(38)30-14-18)32-26(39)11-7-20-23(35-15-31-33-34-35)9-8-21(28)27(20)29;1-17(36)20-4-2-18(3-5-20)15-25(37)23(14-19-10-12-30-13-11-19)32-26(38)9-6-21-24(35-16-31-33-34-35)8-7-22(28)27(21)29;1-17(36)20-6-4-18(5-7-20)14-25(37)23(13-19-3-2-12-30-15-19)32-26(38)11-8-21-24(35-16-31-33-34-35)10-9-22(28)27(21)29;1-17(35)20-5-2-18(3-6-20)13-25(36)23(12-19-4-10-26(37)29-15-19)31-27(38)11-7-21-14-22(28)8-9-24(21)34-16-30-32-33-34/h2-11,14-15,22H,12-13H2,1H3,(H,30,38)(H,32,39);2-13,16,23H,14-15H2,1H3,(H,32,38);2-12,15-16,23H,13-14H2,1H3,(H,32,38);2-11,14-16,23H,12-13H2,1H3,(H,29,37)(H,31,38)/b11-7+;9-6+;11-8+;11-7+/t22-;3*23-/m0000/s1
InChIKeySYTRCSFFEWHPDY-XWJSWUBOSA-N
MW2145.86 g/mol
LogP12.87
Rot. Bonds40

About (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 160975198) has the molecular formula C108H89Cl4F3N24O14 and a molecular weight of 2145.86 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID160975198
Molecular FormulaC108H89Cl4F3N24O14
Molecular Weight2145.86 g/mol
Exact Mass2142.57
IUPAC Name(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)c1ccc(CC(=O)[C@H](Cc2ccc(=O)[nH]c2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccc(=O)[nH]c2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cccnc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccncc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIInChI=1S/C27H22ClFN6O4.2C27H22ClFN6O3.C27H23ClN6O4/c1-16(36)19-5-2-17(3-6-19)13-24(37)22(12-18-4-10-25(38)30-14-18)32-26(39)11-7-20-23(35-15-31-33-34-35)9-8-21(28)27(20)29;1-17(36)20-4-2-18(3-5-20)15-25(37)23(14-19-10-12-30-13-11-19)32-26(38)9-6-21-24(35-16-31-33-34-35)8-7-22(28)27(21)29;1-17(36)20-6-4-18(5-7-20)14-25(37)23(13-19-3-2-12-30-15-19)32-26(38)11-8-21-24(35-16-31-33-34-35)10-9-22(28)27(21)29;1-17(35)20-5-2-18(3-6-20)13-25(36)23(12-19-4-10-26(37)29-15-19)31-27(38)11-7-21-14-22(28)8-9-24(21)34-16-30-32-33-34/h2-11,14-15,22H,12-13H2,1H3,(H,30,38)(H,32,39);2-13,16,23H,14-15H2,1H3,(H,32,38);2-12,15-16,23H,13-14H2,1H3,(H,32,38);2-11,14-16,23H,12-13H2,1H3,(H,29,37)(H,31,38)/b11-7+;9-6+;11-8+;11-7+/t22-;3*23-/m0000/s1
InChIKeySYTRCSFFEWHPDY-XWJSWUBOSA-N
XLogP12.87
TPSA518.86 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds40
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002145.86
LogP ≤ 512.87
H-Bond Donors ≤ 56
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-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(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-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 160975198) is (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)c1ccc(CC(=O)[C@H](Cc2ccc(=O)[nH]c2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccc(=O)[nH]c2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2cccnc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccncc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.
What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is SYTRCSFFEWHPDY-XWJSWUBOSA-N. The full InChI is InChI=1S/C27H22ClFN6O4.2C27H22ClFN6O3.C27H23ClN6O4/c1-16(36)19-5-2-17(3-6-19)13-24(37)22(12-18-4-10-25(38)30-14-18)32-26(39)11-7-20-23(35-15-31-33-34-35)9-8-21(28)27(20)29;1-17(36)20-4-2-18(3-5-20)15-25(37)23(14-19-10-12-30-13-11-19)32-26(38)9-6-21-24(35-16-31-33-34-35)8-7-22(28)27(21)29;1-17(36)20-6-4-18(5-7-20)14-25(37)23(13-19-3-2-12-30-15-19)32-26(38)11-8-21-24(35-16-31-33-34-35)10-9-22(28)27(21)29;1-17(35)20-5-2-18(3-6-20)13-25(36)23(12-19-4-10-26(37)29-15-19)31-27(38)11-7-21-14-22(28)8-9-24(21)34-16-30-32-33-34/h2-11,14-15,22H,12-13H2,1H3,(H,30,38)(H,32,39);2-13,16,23H,14-15H2,1H3,(H,32,38);2-12,15-16,23H,13-14H2,1H3,(H,32,38);2-11,14-16,23H,12-13H2,1H3,(H,29,37)(H,31,38)/b11-7+;9-6+;11-8+;11-7+/t22-;3*23-/m0000/s1.
What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 2145.86 g/mol, XLogP of 12.87, 40 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)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-(6-oxo-1H-pyridin-3-yl)butan-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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide;(E)-N-[(2S)-4-(4-acetylphenyl)-3-oxo-1-pyridin-4-ylbutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 160975198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).