N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid)

C35H46F6N4O8 — CID 87545250

About N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid)

N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87545250) has the molecular formula C35H46F6N4O8 and a molecular weight of 764.76 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87545250
• Molecular Formula: C35H46F6N4O8
• Molecular Weight: 764.76 g/mol
• Exact Mass: 764.32
• IUPAC Name: N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H](C1CCCCC1)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H44N4O4.2C2HF3O2/c1-23(25-10-6-3-7-11-25)35(29(38)16-19-32-17-14-24-8-4-2-5-9-24)21-20-33-18-15-26-12-13-27(36)30-31(26)39-22-28(37)34-30;2*3-2(4,5)1(6)7/h2,4-5,8-9,12-13,23,25,32-33,36H,3,6-7,10-11,14-22H2,1H3,(H,34,37);2*(H,6,7)/t23-;;/m1../s1
• InChIKey: DEUQTSMUMXXCLZ-MQWQBNKOSA-N
• XLogP: 5.14
• TPSA: 177.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.76
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87545250) is N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid) is C[C@H](C1CCCCC1)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DEUQTSMUMXXCLZ-MQWQBNKOSA-N. The full InChI is InChI=1S/C31H44N4O4.2C2HF3O2/c1-23(25-10-6-3-7-11-25)35(29(38)16-19-32-17-14-24-8-4-2-5-9-24)21-20-33-18-15-26-12-13-27(36)30-31(26)39-22-28(37)34-30;2*3-2(4,5)1(6)7/h2,4-5,8-9,12-13,23,25,32-33,36H,3,6-7,10-11,14-22H2,1H3,(H,34,37);2*(H,6,7)/t23-;;/m1../s1.

What are the key properties of N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid)?

N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 764.76 g/mol, XLogP of 5.14, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexylethyl]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-(2-phenylethylamino)propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87545250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).