N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C36H38F6N6O9 — CID 175904532

About N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175904532) has the molecular formula C36H38F6N6O9 and a molecular weight of 812.72 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175904532
• Molecular Formula: C36H38F6N6O9
• Molecular Weight: 812.72 g/mol
• Exact Mass: 812.26
• IUPAC Name: N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCCCC[C@H](N)C(=O)Nc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H36N6O5.2C2HF3O2/c33-16-2-1-3-26(34)31(41)36-24-11-9-23(10-12-24)35-30(40)21-6-4-20(5-7-21)18-38(25-13-14-25)32(42)22-8-15-27-28(17-22)43-19-29(39)37-27;2*3-2(4,5)1(6)7/h4-12,15,17,25-26H,1-3,13-14,16,18-19,33-34H2,(H,35,40)(H,36,41)(H,37,39);2*(H,6,7)/t26-;;/m0../s1
• InChIKey: ONHJGMYTXMMVSD-ROPHLPQBSA-N
• XLogP: 4.74
• TPSA: 243.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.72
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175904532) is N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is NCCCC[C@H](N)C(=O)Nc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ONHJGMYTXMMVSD-ROPHLPQBSA-N. The full InChI is InChI=1S/C32H36N6O5.2C2HF3O2/c33-16-2-1-3-26(34)31(41)36-24-11-9-23(10-12-24)35-30(40)21-6-4-20(5-7-21)18-38(25-13-14-25)32(42)22-8-15-27-28(17-22)43-19-29(39)37-27;2*3-2(4,5)1(6)7/h4-12,15,17,25-26H,1-3,13-14,16,18-19,33-34H2,(H,35,40)(H,36,41)(H,37,39);2*(H,6,7)/t26-;;/m0../s1.

What are the key properties of N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 812.72 g/mol, XLogP of 4.74, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175904532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).