benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate

C29H39FN2O6 — CID 22951704

About benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate

benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate (PubChem CID 22951704) has the molecular formula C29H39FN2O6 and a molecular weight of 530.64 g/mol. Its IUPAC name is benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
• PubChem CID: 22951704
• Molecular Formula: C29H39FN2O6
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.28
• IUPAC Name: benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
• SMILES: CCCCCNC(=O)C(Cc1ccc(OC(C)F)c(C(=O)OCc2ccccc2)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H39FN2O6/c1-6-7-11-16-31-26(33)24(32-28(35)38-29(3,4)5)18-22-14-15-25(37-20(2)30)23(17-22)27(34)36-19-21-12-9-8-10-13-21/h8-10,12-15,17,20,24H,6-7,11,16,18-19H2,1-5H3,(H,31,33)(H,32,35)
• InChIKey: XKRSISKPYDSBGV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate?

The IUPAC name of benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate (CID 22951704) is benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate.

What is the SMILES notation for benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate?

The canonical SMILES for benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate is CCCCCNC(=O)C(Cc1ccc(OC(C)F)c(C(=O)OCc2ccccc2)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate?

The InChIKey is XKRSISKPYDSBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O6/c1-6-7-11-16-31-26(33)24(32-28(35)38-29(3,4)5)18-22-14-15-25(37-20(2)30)23(17-22)27(34)36-19-21-12-9-8-10-13-21/h8-10,12-15,17,20,24H,6-7,11,16,18-19H2,1-5H3,(H,31,33)(H,32,35).

What are the key properties of benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate?

benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate has a molecular weight of 530.64 g/mol, XLogP of 5.48, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(1-fluoroethoxy)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate is sourced from PubChem (CID 22951704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).