tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate

C31H37N3O5 — CID 72551666

About tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate

tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate (PubChem CID 72551666) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate
• PubChem CID: 72551666
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate
• SMILES: CN(C)C(=O)C(Cc1ccc(-c2ccc(CCC(=O)NOc3ccccc3)cc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H37N3O5/c1-31(2,3)38-30(37)32-27(29(36)34(4)5)21-23-13-18-25(19-14-23)24-16-11-22(12-17-24)15-20-28(35)33-39-26-9-7-6-8-10-26/h6-14,16-19,27H,15,20-21H2,1-5H3,(H,32,37)(H,33,35)
• InChIKey: DEKVYDZUNHMULW-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate (CID 72551666) is tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate is CN(C)C(=O)C(Cc1ccc(-c2ccc(CCC(=O)NOc3ccccc3)cc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate?

The InChIKey is DEKVYDZUNHMULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-31(2,3)38-30(37)32-27(29(36)34(4)5)21-23-13-18-25(19-14-23)24-16-11-22(12-17-24)15-20-28(35)33-39-26-9-7-6-8-10-26/h6-14,16-19,27H,15,20-21H2,1-5H3,(H,32,37)(H,33,35).

What are the key properties of tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate?

tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate has a molecular weight of 531.65 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 72551666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).