[1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

C35H35BrN4O7 — CID 139384942

About [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

[1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (PubChem CID 139384942) has the molecular formula C35H35BrN4O7 and a molecular weight of 703.59 g/mol. Its IUPAC name is [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• PubChem CID: 139384942
• Molecular Formula: C35H35BrN4O7
• Molecular Weight: 703.59 g/mol
• Exact Mass: 702.17
• IUPAC Name: [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• SMILES: O=C(O)NC(C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(Br)cc2[N+](=O)[O-])O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H35BrN4O7/c36-26-16-18-31(30(19-26)40(44)45)46-22-28-21-37-20-27(47-28)17-15-23-9-7-8-14-29(23)38-34(41)33(39-35(42)43)32(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-14,16,18-19,27-28,32-33,37,39H,15,17,20-22H2,(H,38,41)(H,42,43)/t27-,28+,33?/m1/s1
• InChIKey: RLZJYAROHKPINO-DQUQDGSVSA-N
• XLogP: 6.13
• TPSA: 152.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.59
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (CID 139384942) is [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is O=C(O)NC(C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(Br)cc2[N+](=O)[O-])O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The InChIKey is RLZJYAROHKPINO-DQUQDGSVSA-N. The full InChI is InChI=1S/C35H35BrN4O7/c36-26-16-18-31(30(19-26)40(44)45)46-22-28-21-37-20-27(47-28)17-15-23-9-7-8-14-29(23)38-34(41)33(39-35(42)43)32(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-14,16,18-19,27-28,32-33,37,39H,15,17,20-22H2,(H,38,41)(H,42,43)/t27-,28+,33?/m1/s1.

What are the key properties of [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

[1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid has a molecular weight of 703.59 g/mol, XLogP of 6.13, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[(2R,6S)-6-[(4-bromo-2-nitrophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 139384942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).