(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C29H30Cl2N8O3 — CID 59559782

About (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59559782) has the molecular formula C29H30Cl2N8O3 and a molecular weight of 609.52 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-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-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 59559782
• Molecular Formula: C29H30Cl2N8O3
• Molecular Weight: 609.52 g/mol
• Exact Mass: 608.18
• IUPAC Name: (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(-c2nc([C@H](CC(=O)N3CC(C)OC(C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
• InChI: InChI=1S/C29H30Cl2N8O3/c1-17-4-6-20(7-5-17)27-28(31)35-29(34-27)23(13-26(41)38-14-18(2)42-19(3)15-38)33-25(40)11-8-21-12-22(30)9-10-24(21)39-16-32-36-37-39/h4-12,16,18-19,23H,13-15H2,1-3H3,(H,33,40)(H,34,35)/b11-8+/t18?,19?,23-/m0/s1
• InChIKey: FGQVQQLIOZDEJC-TXTUWMHZSA-N
• XLogP: 4.56
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-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-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 59559782) is (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-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-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-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-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nc([C@H](CC(=O)N3CC(C)OC(C)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.

What is the InChIKey of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is FGQVQQLIOZDEJC-TXTUWMHZSA-N. The full InChI is InChI=1S/C29H30Cl2N8O3/c1-17-4-6-20(7-5-17)27-28(31)35-29(34-27)23(13-26(41)38-14-18(2)42-19(3)15-38)33-25(40)11-8-21-12-22(30)9-10-24(21)39-16-32-36-37-39/h4-12,16,18-19,23H,13-15H2,1-3H3,(H,33,40)(H,34,35)/b11-8+/t18?,19?,23-/m0/s1.

What are the key properties of (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 609.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S)-1-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59559782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).