4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide

C111H105Cl4N23O9 — CID 157333462

About 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide

4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide (PubChem CID 157333462) has the molecular formula C111H105Cl4N23O9 and a molecular weight of 2047.02 g/mol. Its IUPAC name is 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide
• PubChem CID: 157333462
• Molecular Formula: C111H105Cl4N23O9
• Molecular Weight: 2047.02 g/mol
• Exact Mass: 2043.72
• IUPAC Name: 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide
• SMILES: C=C1CCc2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2C1.CC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CCCc2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(C(=O)N[C@@H](Cc2ccn(C)n2)C(=O)CCCc2cc(Cl)ccc2-n2cnnn2)cc1.Cc1cccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1
• InChI: InChI=1S/C31H28ClN5O2.C28H27ClN6O3.C27H24ClN5O2.C25H26ClN7O2/c1-21-7-9-24-10-8-23(16-26(24)15-21)18-30(38)28(17-22-5-3-2-4-6-22)34-31(39)14-11-25-19-27(32)12-13-29(25)37-20-33-35-36-37;1-19(36)31-24-13-10-21(11-14-24)28(38)32-25(16-20-6-3-2-4-7-20)27(37)9-5-8-22-17-23(29)12-15-26(22)35-18-30-33-34-35;1-19-6-5-9-21(14-19)16-26(34)24(15-20-7-3-2-4-8-20)30-27(35)13-10-22-17-23(28)11-12-25(22)33-18-29-31-32-33;1-17-6-8-18(9-7-17)25(35)28-22(15-21-12-13-32(2)29-21)24(34)5-3-4-19-14-20(26)10-11-23(19)33-16-27-30-31-33/h2-6,8,10-14,16,19-20,28H,1,7,9,15,17-18H2,(H,34,39);2-4,6-7,10-15,17-18,25H,5,8-9,16H2,1H3,(H,31,36)(H,32,38);2-14,17-18,24H,15-16H2,1H3,(H,30,35);6-14,16,22H,3-5,15H2,1-2H3,(H,28,35)/b14-11+;;13-10+;/t28-;25-;24-;22-/m0000/s1
• InChIKey: BFOFPTTVHQBAJQ-KLIDFLJFSA-N
• XLogP: 16.59
• TPSA: 406.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.02
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide?

The IUPAC name of 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide (CID 157333462) is 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide.

What is the SMILES notation for 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide?

The canonical SMILES for 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide is C=C1CCc2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2C1.CC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CCCc2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(C(=O)N[C@@H](Cc2ccn(C)n2)C(=O)CCCc2cc(Cl)ccc2-n2cnnn2)cc1.Cc1cccc(CC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c1.

What is the InChIKey of 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide?

The InChIKey is BFOFPTTVHQBAJQ-KLIDFLJFSA-N. The full InChI is InChI=1S/C31H28ClN5O2.C28H27ClN6O3.C27H24ClN5O2.C25H26ClN7O2/c1-21-7-9-24-10-8-23(16-26(24)15-21)18-30(38)28(17-22-5-3-2-4-6-22)34-31(39)14-11-25-19-27(32)12-13-29(25)37-20-33-35-36-37;1-19(36)31-24-13-10-21(11-14-24)28(38)32-25(16-20-6-3-2-4-7-20)27(37)9-5-8-22-17-23(29)12-15-26(22)35-18-30-33-34-35;1-19-6-5-9-21(14-19)16-26(34)24(15-20-7-3-2-4-8-20)30-27(35)13-10-22-17-23(28)11-12-25(22)33-18-29-31-32-33;1-17-6-8-18(9-7-17)25(35)28-22(15-21-12-13-32(2)29-21)24(34)5-3-4-19-14-20(26)10-11-23(19)33-16-27-30-31-33/h2-6,8,10-14,16,19-20,28H,1,7,9,15,17-18H2,(H,34,39);2-4,6-7,10-15,17-18,25H,5,8-9,16H2,1H3,(H,31,36)(H,32,38);2-14,17-18,24H,15-16H2,1H3,(H,30,35);6-14,16,22H,3-5,15H2,1-2H3,(H,28,35)/b14-11+;;13-10+;/t28-;25-;24-;22-/m0000/s1.

What are the key properties of 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide?

4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide has a molecular weight of 2047.02 g/mol, XLogP of 16.59, 39 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxo-1-phenylhexan-2-yl]benzamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(3-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide;N-[(2S)-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-(1-methylpyrazol-3-yl)-3-oxohexan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 157333462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).