N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)

C48H64F6N6O11S — CID 50913089

About N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 50913089) has the molecular formula C48H64F6N6O11S and a molecular weight of 1047.13 g/mol. Its IUPAC name is N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 50913089
• Molecular Formula: C48H64F6N6O11S
• Molecular Weight: 1047.13 g/mol
• Exact Mass: 1046.43
• IUPAC Name: N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)CN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H62N6O7S.2C2HF3O2/c1-31(2)27-49(21-17-45-16-10-35-8-9-37(51)40-41(35)56-28-38(52)47-40)39(53)13-24-55-23-12-34-7-5-6-33(26-34)11-18-48-19-14-44(15-20-48)30-50(22-25-57-44)43(54)36-29-58-42(46-36)32(3)4;2*3-2(4,5)1(6)7/h5-9,26,29,31-32,45,51H,10-25,27-28,30H2,1-4H3,(H,47,52);2*(H,6,7)
• InChIKey: SSGKSMHWQUGUMI-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 220.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.13
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 50913089) is N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)CN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SSGKSMHWQUGUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N6O7S.2C2HF3O2/c1-31(2)27-49(21-17-45-16-10-35-8-9-37(51)40-41(35)56-28-38(52)47-40)39(53)13-24-55-23-12-34-7-5-6-33(26-34)11-18-48-19-14-44(15-20-48)30-50(22-25-57-44)43(54)36-29-58-42(46-36)32(3)4;2*3-2(4,5)1(6)7/h5-9,26,29,31-32,45,51H,10-25,27-28,30H2,1-4H3,(H,47,52);2*(H,6,7).

What are the key properties of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1047.13 g/mol, XLogP of 6.39, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(2-methylpropyl)-3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50913089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).