(E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C32H28Cl2N8O4 — CID 91145212

About (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 91145212) has the molecular formula C32H28Cl2N8O4 and a molecular weight of 659.53 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 91145212
• Molecular Formula: C32H28Cl2N8O4
• Molecular Weight: 659.53 g/mol
• Exact Mass: 658.16
• IUPAC Name: (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: COc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccccc4)c(Cl)[nH]3)C2)cc1
• InChI: InChI=1S/C32H28Cl2N8O4/c1-45-23-9-11-24(12-10-23)46-25-17-41(18-25)29(44)16-26(32-37-30(31(34)38-32)20-5-3-2-4-6-20)36-28(43)14-7-21-15-22(33)8-13-27(21)42-19-35-39-40-42/h2-15,19,25-26H,16-18H2,1H3,(H,36,43)(H,37,38)/b14-7+/t26-/m0/s1
• InChIKey: GXMGKWVSOHACCO-FESLSTPNSA-N
• XLogP: 4.92
• TPSA: 140.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.53
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 91145212) is (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is COc1ccc(OC2CN(C(=O)C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c3nc(-c4ccccc4)c(Cl)[nH]3)C2)cc1.

What is the InChIKey of (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is GXMGKWVSOHACCO-FESLSTPNSA-N. The full InChI is InChI=1S/C32H28Cl2N8O4/c1-45-23-9-11-24(12-10-23)46-25-17-41(18-25)29(44)16-26(32-37-30(31(34)38-32)20-5-3-2-4-6-20)36-28(43)14-7-21-15-22(33)8-13-27(21)42-19-35-39-40-42/h2-15,19,25-26H,16-18H2,1H3,(H,36,43)(H,37,38)/b14-7+/t26-/m0/s1.

What are the key properties of (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 659.53 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-[3-(4-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 91145212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).