(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C32H32ClN7O3 — CID 160895726

About (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 160895726) has the molecular formula C32H32ClN7O3 and a molecular weight of 598.11 g/mol. Its IUPAC name is (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 160895726
• Molecular Formula: C32H32ClN7O3
• Molecular Weight: 598.11 g/mol
• Exact Mass: 597.23
• IUPAC Name: (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: CC(=O)N1CCN(c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)CC1
• InChI: InChI=1S/C32H32ClN7O3/c1-23(41)38-15-17-39(18-16-38)28-11-7-25(8-12-28)20-31(42)29(19-24-5-3-2-4-6-24)35-32(43)14-9-26-21-27(33)10-13-30(26)40-22-34-36-37-40/h2-14,21-22,29H,15-20H2,1H3,(H,35,43)/b14-9+/t29-/m0/s1
• InChIKey: KROCZDAVMUUGCT-PTIDKISKSA-N
• XLogP: 3.54
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.11
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 160895726) is (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is CC(=O)N1CCN(c2ccc(CC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)cc2)CC1.

What is the InChIKey of (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is KROCZDAVMUUGCT-PTIDKISKSA-N. The full InChI is InChI=1S/C32H32ClN7O3/c1-23(41)38-15-17-39(18-16-38)28-11-7-25(8-12-28)20-31(42)29(19-24-5-3-2-4-6-24)35-32(43)14-9-26-21-27(33)10-13-30(26)40-22-34-36-37-40/h2-14,21-22,29H,15-20H2,1H3,(H,35,43)/b14-9+/t29-/m0/s1.

What are the key properties of (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 598.11 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-4-[4-(4-acetylpiperazin-1-yl)phenyl]-3-oxo-1-phenylbutan-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 160895726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).