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

C41H45F3N6O8S — CID 175904265

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

N-[[4-[[3-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175904265) has the molecular formula C41H45F3N6O8S and a molecular weight of 838.91 g/mol. Its IUPAC name is N-[[4-[[3-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]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-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175904265
• Molecular Formula: C41H45F3N6O8S
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.30
• IUPAC Name: N-[[4-[[3-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]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)NCCCCCCCOc1cccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H44N6O6S.C2HF3O2/c40-33(21-30-24-52-25-42-30)38(48)41-17-4-2-1-3-5-18-50-32-8-6-7-29(20-32)43-37(47)27-11-9-26(10-12-27)22-45(31-14-15-31)39(49)28-13-16-34-35(19-28)51-23-36(46)44-34;3-2(4,5)1(6)7/h6-13,16,19-20,24-25,31,33H,1-5,14-15,17-18,21-23,40H2,(H,41,48)(H,43,47)(H,44,46);(H,6,7)/t33-;/m0./s1
• InChIKey: NYXYBEQSQPDGQR-WAQYZQTGSA-N
• XLogP: 6.18
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]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-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 175904265) is N-[[4-[[3-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]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-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]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-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]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)NCCCCCCCOc1cccc(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-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is NYXYBEQSQPDGQR-WAQYZQTGSA-N. The full InChI is InChI=1S/C39H44N6O6S.C2HF3O2/c40-33(21-30-24-52-25-42-30)38(48)41-17-4-2-1-3-5-18-50-32-8-6-7-29(20-32)43-37(47)27-11-9-26(10-12-27)22-45(31-14-15-31)39(49)28-13-16-34-35(19-28)51-23-36(46)44-34;3-2(4,5)1(6)7/h6-13,16,19-20,24-25,31,33H,1-5,14-15,17-18,21-23,40H2,(H,41,48)(H,43,47)(H,44,46);(H,6,7)/t33-;/m0./s1.

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

N-[[4-[[3-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 838.91 g/mol, XLogP of 6.18, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-[7-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]heptoxy]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175904265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).