N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid

C43H48F3N7O11S — CID 175904277

About N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid

N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175904277) has the molecular formula C43H48F3N7O11S and a molecular weight of 927.96 g/mol. Its IUPAC name is N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175904277
• Molecular Formula: C43H48F3N7O11S
• Molecular Weight: 927.96 g/mol
• Exact Mass: 927.31
• IUPAC Name: N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H](Cc1cscn1)C(=O)NCCOCCOCCOCCNC(=O)c1cccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H47N7O9S.C2HF3O2/c42-34(22-32-25-58-26-45-32)40(52)44-13-15-55-17-19-56-18-16-54-14-12-43-38(50)29-2-1-3-31(20-29)46-39(51)28-6-4-27(5-7-28)23-48(33-9-10-33)41(53)30-8-11-35-36(21-30)57-24-37(49)47-35;3-2(4,5)1(6)7/h1-8,11,20-21,25-26,33-34H,9-10,12-19,22-24,42H2,(H,43,50)(H,44,52)(H,46,51)(H,47,49);(H,6,7)/t34-;/m0./s1
• InChIKey: POLKWHZHEPBWGS-GXUZKUJRSA-N
• XLogP: 3.63
• TPSA: 249.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.96
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 175904277) is N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid is N[C@@H](Cc1cscn1)C(=O)NCCOCCOCCOCCNC(=O)c1cccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is POLKWHZHEPBWGS-GXUZKUJRSA-N. The full InChI is InChI=1S/C41H47N7O9S.C2HF3O2/c42-34(22-32-25-58-26-45-32)40(52)44-13-15-55-17-19-56-18-16-54-14-12-43-38(50)29-2-1-3-31(20-29)46-39(51)28-6-4-27(5-7-28)23-48(33-9-10-33)41(53)30-8-11-35-36(21-30)57-24-37(49)47-35;3-2(4,5)1(6)7/h1-8,11,20-21,25-26,33-34H,9-10,12-19,22-24,42H2,(H,43,50)(H,44,52)(H,46,51)(H,47,49);(H,6,7)/t34-;/m0./s1.

What are the key properties of N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid?

N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 927.96 g/mol, XLogP of 3.63, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-[2-[2-[2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175904277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).