tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate

C34H47F2N3O7 — CID 58075889

About tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate (PubChem CID 58075889) has the molecular formula C34H47F2N3O7 and a molecular weight of 647.76 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate
• PubChem CID: 58075889
• Molecular Formula: C34H47F2N3O7
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.34
• IUPAC Name: tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CNC(=O)CCCCC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
• InChI: InChI=1S/C34H47F2N3O7/c1-33(2,3)45-31(43)38-25(20-23-19-24(35)16-17-26(23)36)21-37-29(41)15-11-10-14-28(40)30(42)27(18-22-12-8-7-9-13-22)39-32(44)46-34(4,5)6/h7-9,12-13,16-17,19,25,27,30,42H,10-11,14-15,18,20-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)
• InChIKey: HYCSHKVDYIRLEY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate (CID 58075889) is tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CNC(=O)CCCCC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F.

What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate?

The InChIKey is HYCSHKVDYIRLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F2N3O7/c1-33(2,3)45-31(43)38-25(20-23-19-24(35)16-17-26(23)36)21-37-29(41)15-11-10-14-28(40)30(42)27(18-22-12-8-7-9-13-22)39-32(44)46-34(4,5)6/h7-9,12-13,16-17,19,25,27,30,42H,10-11,14-15,18,20-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44).

What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate?

tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate has a molecular weight of 647.76 g/mol, XLogP of 5.14, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(2,5-difluorophenyl)-3-[[7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-9-phenylnonanoyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 58075889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).