tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate

C30H29FN4O4S — CID 86588072

About tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate (PubChem CID 86588072) has the molecular formula C30H29FN4O4S and a molecular weight of 560.65 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
• PubChem CID: 86588072
• Molecular Formula: C30H29FN4O4S
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.19
• IUPAC Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
• SMILES: CSc1nccn1-c1cccc(C(=O)CC(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C30H29FN4O4S/c1-30(2,3)39-29(38)34-24-13-10-20(19-8-11-22(31)12-9-19)17-25(24)33-27(37)18-26(36)21-6-5-7-23(16-21)35-15-14-32-28(35)40-4/h5-17H,18H2,1-4H3,(H,33,37)(H,34,38)
• InChIKey: ZLNXYBVZWQEWHC-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate (CID 86588072) is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate is CSc1nccn1-c1cccc(C(=O)CC(=O)Nc2cc(-c3ccc(F)cc3)ccc2NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate?

The InChIKey is ZLNXYBVZWQEWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4S/c1-30(2,3)39-29(38)34-24-13-10-20(19-8-11-22(31)12-9-19)17-25(24)33-27(37)18-26(36)21-6-5-7-23(16-21)35-15-14-32-28(35)40-4/h5-17H,18H2,1-4H3,(H,33,37)(H,34,38).

What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate?

tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate has a molecular weight of 560.65 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86588072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).