tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H61F2N9O6 — CID 89056395

About tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 89056395) has the molecular formula C49H61F2N9O6 and a molecular weight of 910.08 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 89056395
• Molecular Formula: C49H61F2N9O6
• Molecular Weight: 910.08 g/mol
• Exact Mass: 909.47
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: C[C@H](NC(=O)[C@H](NOCOC(C)(C)C)c1ccccc1)c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)cc3F)CC2)[nH]1
• InChI: InChI=1S/C49H61F2N9O6/c1-30(54-45(61)40(32-15-10-8-11-16-32)58-65-29-64-48(2,3)4)43-52-27-37(55-43)31-20-23-59(24-21-31)42-35(50)25-34(26-36(42)51)38-28-53-44(56-38)39-19-14-22-60(39)46(62)41(33-17-12-9-13-18-33)57-47(63)66-49(5,6)7/h8-13,15-18,25-28,30-31,39-41,58H,14,19-24,29H2,1-7H3,(H,52,55)(H,53,56)(H,54,61)(H,57,63)/t30-,39-,40+,41+/m0/s1
• InChIKey: POOBTHMPSGMLIS-QVUJISDKSA-N
• XLogP: 8.60
• TPSA: 178.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.08
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 89056395) is tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is C[C@H](NC(=O)[C@H](NOCOC(C)(C)C)c1ccccc1)c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)cc3F)CC2)[nH]1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is POOBTHMPSGMLIS-QVUJISDKSA-N. The full InChI is InChI=1S/C49H61F2N9O6/c1-30(54-45(61)40(32-15-10-8-11-16-32)58-65-29-64-48(2,3)4)43-52-27-37(55-43)31-20-23-59(24-21-31)42-35(50)25-34(26-36(42)51)38-28-53-44(56-38)39-19-14-22-60(39)46(62)41(33-17-12-9-13-18-33)57-47(63)66-49(5,6)7/h8-13,15-18,25-28,30-31,39-41,58H,14,19-24,29H2,1-7H3,(H,52,55)(H,53,56)(H,54,61)(H,57,63)/t30-,39-,40+,41+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 910.08 g/mol, XLogP of 8.60, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxymethoxyamino]-2-phenylacetyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 89056395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).