tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate

C30H43F2N3O4 — CID 58075934

About tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate

tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate (PubChem CID 58075934) has the molecular formula C30H43F2N3O4 and a molecular weight of 547.69 g/mol. Its IUPAC name is tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate
• PubChem CID: 58075934
• Molecular Formula: C30H43F2N3O4
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.32
• IUPAC Name: tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CCCCNCCCC(=O)C(O)C(N)Cc1ccccc1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C30H43F2N3O4/c1-30(2,3)39-29(38)35-24(20-22-19-23(31)14-15-25(22)32)12-7-8-16-34-17-9-13-27(36)28(37)26(33)18-21-10-5-4-6-11-21/h4-6,10-11,14-15,19,24,26,28,34,37H,7-9,12-13,16-18,20,33H2,1-3H3,(H,35,38)
• InChIKey: KEEMJUBSQMOVAB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
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 tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate (CID 58075934) is tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCNCCCC(=O)C(O)C(N)Cc1ccccc1)Cc1cc(F)ccc1F.

What is the InChIKey of tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate?

The InChIKey is KEEMJUBSQMOVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F2N3O4/c1-30(2,3)39-29(38)35-24(20-22-19-23(31)14-15-25(22)32)12-7-8-16-34-17-9-13-27(36)28(37)26(33)18-21-10-5-4-6-11-21/h4-6,10-11,14-15,19,24,26,28,34,37H,7-9,12-13,16-18,20,33H2,1-3H3,(H,35,38).

What are the key properties of tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate?

tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate has a molecular weight of 547.69 g/mol, XLogP of 4.44, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(6-amino-5-hydroxy-4-oxo-7-phenylheptyl)amino]-1-(2,5-difluorophenyl)hexan-2-yl]carbamate is sourced from PubChem (CID 58075934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).