[3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate

C22H23BrClN3O6 — CID 4678577

About [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate

[3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate (PubChem CID 4678577) has the molecular formula C22H23BrClN3O6 and a molecular weight of 540.80 g/mol. Its IUPAC name is [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate.

Molecular Properties

• Compound Name: [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate
• PubChem CID: 4678577
• Molecular Formula: C22H23BrClN3O6
• Molecular Weight: 540.80 g/mol
• Exact Mass: 539.05
• IUPAC Name: [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate
• SMILES: NC(=O)CNC(=O)C1=CC(Oc2ccc3ccccc3c2Br)C(O)C(OC(=O)NCCCl)C1
• InChI: InChI=1S/C22H23BrClN3O6/c23-19-14-4-2-1-3-12(14)5-6-15(19)32-16-9-13(21(30)27-11-18(25)28)10-17(20(16)29)33-22(31)26-8-7-24/h1-6,9,16-17,20,29H,7-8,10-11H2,(H2,25,28)(H,26,31)(H,27,30)
• InChIKey: CIEKUXLTQAOIRI-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.80
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate?

The IUPAC name of [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate (CID 4678577) is [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate.

What is the SMILES notation for [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate?

The canonical SMILES for [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate is NC(=O)CNC(=O)C1=CC(Oc2ccc3ccccc3c2Br)C(O)C(OC(=O)NCCCl)C1.

What is the InChIKey of [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate?

The InChIKey is CIEKUXLTQAOIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O6/c23-19-14-4-2-1-3-12(14)5-6-15(19)32-16-9-13(21(30)27-11-18(25)28)10-17(20(16)29)33-22(31)26-8-7-24/h1-6,9,16-17,20,29H,7-8,10-11H2,(H2,25,28)(H,26,31)(H,27,30).

What are the key properties of [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate?

[3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate has a molecular weight of 540.80 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-amino-2-oxoethyl)carbamoyl]-5-(1-bromonaphthalen-2-yl)oxy-6-hydroxycyclohex-3-en-1-yl] N-(2-chloroethyl)carbamate is sourced from PubChem (CID 4678577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).