N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C43H51F6N9O10 — CID 175904475

About N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175904475) has the molecular formula C43H51F6N9O10 and a molecular weight of 967.92 g/mol. Its IUPAC name is N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175904475
• Molecular Formula: C43H51F6N9O10
• Molecular Weight: 967.92 g/mol
• Exact Mass: 967.37
• IUPAC Name: N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NCCCCCCNC(=O)c1cccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H49N9O6.2C2HF3O2/c40-31(9-6-20-45-39(41)42)37(52)44-19-4-2-1-3-18-43-35(50)27-7-5-8-29(21-27)46-36(51)26-12-10-25(11-13-26)23-48(30-15-16-30)38(53)28-14-17-32-33(22-28)54-24-34(49)47-32;2*3-2(4,5)1(6)7/h5,7-8,10-14,17,21-22,30-31H,1-4,6,9,15-16,18-20,23-24,40H2,(H,43,50)(H,44,52)(H,46,51)(H,47,49)(H4,41,42,45);2*(H,6,7)/t31-;;/m0../s1
• InChIKey: HIOBHKDTFCXYQZ-ATQCJDTDSA-N
• XLogP: 4.13
• TPSA: 310.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.92
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175904475) is N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is NC(N)=NCCC[C@H](N)C(=O)NCCCCCCNC(=O)c1cccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HIOBHKDTFCXYQZ-ATQCJDTDSA-N. The full InChI is InChI=1S/C39H49N9O6.2C2HF3O2/c40-31(9-6-20-45-39(41)42)37(52)44-19-4-2-1-3-18-43-35(50)27-7-5-8-29(21-27)46-36(51)26-12-10-25(11-13-26)23-48(30-15-16-30)38(53)28-14-17-32-33(22-28)54-24-34(49)47-32;2*3-2(4,5)1(6)7/h5,7-8,10-14,17,21-22,30-31H,1-4,6,9,15-16,18-20,23-24,40H2,(H,43,50)(H,44,52)(H,46,51)(H,47,49)(H4,41,42,45);2*(H,6,7)/t31-;;/m0../s1.

What are the key properties of N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 967.92 g/mol, XLogP of 4.13, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175904475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).