2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid

C31H26F4N3O10P — CID 18715479

About 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid

2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid (PubChem CID 18715479) has the molecular formula C31H26F4N3O10P and a molecular weight of 707.53 g/mol. Its IUPAC name is 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid
• PubChem CID: 18715479
• Molecular Formula: C31H26F4N3O10P
• Molecular Weight: 707.53 g/mol
• Exact Mass: 707.13
• IUPAC Name: 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid
• SMILES: NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)C(=O)O)cc1)NC(=O)c1cc(=O)c2ccccc2o1
• InChI: InChI=1S/C31H26F4N3O10P/c32-30(33,29(43)44)18-9-5-17(6-10-18)14-22(38-28(42)25-15-23(39)20-3-1-2-4-24(20)48-25)27(41)37-21(26(36)40)13-16-7-11-19(12-8-16)31(34,35)49(45,46)47/h1-12,15,21-22H,13-14H2,(H2,36,40)(H,37,41)(H,38,42)(H,43,44)(H2,45,46,47)
• InChIKey: NTDWVDHIRNXPBL-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 226.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.53
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid?

The IUPAC name of 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid (CID 18715479) is 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid?

The canonical SMILES for 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid is NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)C(=O)O)cc1)NC(=O)c1cc(=O)c2ccccc2o1.

What is the InChIKey of 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid?

The InChIKey is NTDWVDHIRNXPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N3O10P/c32-30(33,29(43)44)18-9-5-17(6-10-18)14-22(38-28(42)25-15-23(39)20-3-1-2-4-24(20)48-25)27(41)37-21(26(36)40)13-16-7-11-19(12-8-16)31(34,35)49(45,46)47/h1-12,15,21-22H,13-14H2,(H2,36,40)(H,37,41)(H,38,42)(H,43,44)(H2,45,46,47).

What are the key properties of 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid?

2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 707.53 g/mol, XLogP of 2.75, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-oxo-2-[(4-oxochromene-2-carbonyl)amino]propyl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 18715479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).