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

C30H24Cl2N8O2 — CID 91038740

About (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 91038740) has the molecular formula C30H24Cl2N8O2 and a molecular weight of 599.48 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 91038740
• Molecular Formula: C30H24Cl2N8O2
• Molecular Weight: 599.48 g/mol
• Exact Mass: 598.14
• IUPAC Name: (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1Cc2ccccc2C1)c1nc(-c2ccccc2)c(Cl)[nH]1
• InChI: InChI=1S/C30H24Cl2N8O2/c31-23-11-12-25(40-18-33-37-38-40)20(14-23)10-13-26(41)34-24(15-27(42)39-16-21-8-4-5-9-22(21)17-39)30-35-28(29(32)36-30)19-6-2-1-3-7-19/h1-14,18,24H,15-17H2,(H,34,41)(H,35,36)/b13-10+/t24-/m0/s1
• InChIKey: PYISZBMNIJDGPL-MURVUTHMSA-N
• XLogP: 5.16
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 91038740) is (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1Cc2ccccc2C1)c1nc(-c2ccccc2)c(Cl)[nH]1.

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

The InChIKey is PYISZBMNIJDGPL-MURVUTHMSA-N. The full InChI is InChI=1S/C30H24Cl2N8O2/c31-23-11-12-25(40-18-33-37-38-40)20(14-23)10-13-26(41)34-24(15-27(42)39-16-21-8-4-5-9-22(21)17-39)30-35-28(29(32)36-30)19-6-2-1-3-7-19/h1-14,18,24H,15-17H2,(H,34,41)(H,35,36)/b13-10+/t24-/m0/s1.

What are the key properties of (E)-N-[(1S)-1-(5-chloro-4-phenyl-1H-imidazol-2-yl)-3-(1,3-dihydroisoindol-2-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-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 599.48 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 91038740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).