tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate

C35H53F2N3O5 — CID 58075960

About tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate (PubChem CID 58075960) has the molecular formula C35H53F2N3O5 and a molecular weight of 633.82 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate
• PubChem CID: 58075960
• Molecular Formula: C35H53F2N3O5
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.40
• IUPAC Name: tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CCNCCCCCC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
• InChI: InChI=1S/C35H53F2N3O5/c1-34(2,3)44-32(42)39-28(24-26-23-27(36)17-18-29(26)37)19-21-38-20-13-8-7-12-16-31(41)30(22-25-14-10-9-11-15-25)40-33(43)45-35(4,5)6/h9-11,14-15,17-18,23,28,30-31,38,41H,7-8,12-13,16,19-22,24H2,1-6H3,(H,39,42)(H,40,43)/t28?,30-,31-/m1/s1
• InChIKey: DGLCURCMRCTMPS-ZSUYXASHSA-N
• XLogP: 6.83
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	6.83
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-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate (CID 58075960) is tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCNCCCCCC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F.

What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate?

The InChIKey is DGLCURCMRCTMPS-ZSUYXASHSA-N. The full InChI is InChI=1S/C35H53F2N3O5/c1-34(2,3)44-32(42)39-28(24-26-23-27(36)17-18-29(26)37)19-21-38-20-13-8-7-12-16-31(41)30(22-25-14-10-9-11-15-25)40-33(43)45-35(4,5)6/h9-11,14-15,17-18,23,28,30-31,38,41H,7-8,12-13,16,19-22,24H2,1-6H3,(H,39,42)(H,40,43)/t28?,30-,31-/m1/s1.

What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate?

tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate has a molecular weight of 633.82 g/mol, XLogP of 6.83, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 58075960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).