(E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide

C133H116Cl5F4N29O15 — CID 161407275

About (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide

(E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide (PubChem CID 161407275) has the molecular formula C133H116Cl5F4N29O15 and a molecular weight of 2613.84 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide
• PubChem CID: 161407275
• Molecular Formula: C133H116Cl5F4N29O15
• Molecular Weight: 2613.84 g/mol
• Exact Mass: 2609.76
• IUPAC Name: (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide
• SMILES: CC(=O)c1ccc(CC(=O)[C@H](Cc2cccc(C(=O)N(C)C)c2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1cnc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)[nH]c1=O.Cc1ccc(CC(=O)C(CC(F)(F)F)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C31H29ClN6O4.C27H22ClFN6O3.C27H24ClN5O2.C26H22ClN7O4.C22H19ClF3N5O2/c1-20(39)23-9-7-21(8-10-23)17-29(40)27(16-22-5-4-6-25(15-22)31(42)37(2)3)34-30(41)14-11-24-18-26(32)12-13-28(24)38-19-33-35-36-38;1-17(36)19-7-8-20(30-15-19)14-25(37)23(13-18-5-3-2-4-6-18)32-26(38)12-9-21-24(35-16-31-33-34-35)11-10-22(28)27(21)29;1-19-7-9-21(10-8-19)16-26(34)24(15-20-5-3-2-4-6-20)30-27(35)14-11-22-17-23(28)12-13-25(22)33-18-29-31-32-33;1-16(35)20-14-28-24(31-26(20)38)13-23(36)21(11-17-5-3-2-4-6-17)30-25(37)10-7-18-12-19(27)8-9-22(18)34-15-29-32-33-34;1-14-2-4-15(5-3-14)10-20(32)18(12-22(24,25)26)28-21(33)9-6-16-11-17(23)7-8-19(16)31-13-27-29-30-31/h4-15,18-19,27H,16-17H2,1-3H3,(H,34,41);2-12,15-16,23H,13-14H2,1H3,(H,32,38);2-14,17-18,24H,15-16H2,1H3,(H,30,35);2-10,12,14-15,21H,11,13H2,1H3,(H,30,37)(H,28,31,38);2-9,11,13,18H,10,12H2,1H3,(H,28,33)/b14-11+;12-9+;14-11+;10-7+;9-6+/t27-;23-;24-;21-;/m0000./s1
• InChIKey: VUZUYWUCEOTVBZ-GRHJIBLBSA-N
• XLogP: 17.59
• TPSA: 579.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 48
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2613.84
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

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-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide (CID 161407275) is (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide is CC(=O)c1ccc(CC(=O)[C@H](Cc2cccc(C(=O)N(C)C)c2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1cnc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)[nH]c1=O.Cc1ccc(CC(=O)C(CC(F)(F)F)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide?

The InChIKey is VUZUYWUCEOTVBZ-GRHJIBLBSA-N. The full InChI is InChI=1S/C31H29ClN6O4.C27H22ClFN6O3.C27H24ClN5O2.C26H22ClN7O4.C22H19ClF3N5O2/c1-20(39)23-9-7-21(8-10-23)17-29(40)27(16-22-5-4-6-25(15-22)31(42)37(2)3)34-30(41)14-11-24-18-26(32)12-13-28(24)38-19-33-35-36-38;1-17(36)19-7-8-20(30-15-19)14-25(37)23(13-18-5-3-2-4-6-18)32-26(38)12-9-21-24(35-16-31-33-34-35)11-10-22(28)27(21)29;1-19-7-9-21(10-8-19)16-26(34)24(15-20-5-3-2-4-6-20)30-27(35)14-11-22-17-23(28)12-13-25(22)33-18-29-31-32-33;1-16(35)20-14-28-24(31-26(20)38)13-23(36)21(11-17-5-3-2-4-6-17)30-25(37)10-7-18-12-19(27)8-9-22(18)34-15-29-32-33-34;1-14-2-4-15(5-3-14)10-20(32)18(12-22(24,25)26)28-21(33)9-6-16-11-17(23)7-8-19(16)31-13-27-29-30-31/h4-15,18-19,27H,16-17H2,1-3H3,(H,34,41);2-12,15-16,23H,13-14H2,1H3,(H,32,38);2-14,17-18,24H,15-16H2,1H3,(H,30,35);2-10,12,14-15,21H,11,13H2,1H3,(H,30,37)(H,28,31,38);2-9,11,13,18H,10,12H2,1H3,(H,28,33)/b14-11+;12-9+;14-11+;10-7+;9-6+/t27-;23-;24-;21-;/m0000./s1.

What are the key properties of (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide?

(E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide has a molecular weight of 2613.84 g/mol, XLogP of 17.59, 48 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-4-(5-acetyl-6-oxo-1H-pyrimidin-2-yl)-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide;3-[(2S)-4-(4-acetylphenyl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxobutyl]-N,N-dimethylbenzamide;(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;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[1,1,1-trifluoro-5-(4-methylphenyl)-4-oxopentan-3-yl]prop-2-enamide is sourced from PubChem (CID 161407275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).