[[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

C31H33F4N5O9P2 — CID 59875014

About [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 59875014) has the molecular formula C31H33F4N5O9P2 and a molecular weight of 757.57 g/mol. Its IUPAC name is [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 59875014
• Molecular Formula: C31H33F4N5O9P2
• Molecular Weight: 757.57 g/mol
• Exact Mass: 757.17
• IUPAC Name: [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C31H33F4N5O9P2/c32-30(33,50(44,45)46)20-9-5-17(6-10-20)13-25(27(37)41)39-29(43)26(14-18-7-11-21(12-8-18)31(34,35)51(47,48)49)40-28(42)23(36)15-19-16-38-24-4-2-1-3-22(19)24/h1-12,16,23,25-26,38H,13-15,36H2,(H2,37,41)(H,39,43)(H,40,42)(H2,44,45,46)(H2,47,48,49)
• InChIKey: ARSFNBVDIDEAKT-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 258.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.57
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (CID 59875014) is [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12.

What is the InChIKey of [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is ARSFNBVDIDEAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N5O9P2/c32-30(33,50(44,45)46)20-9-5-17(6-10-20)13-25(27(37)41)39-29(43)26(14-18-7-11-21(12-8-18)31(34,35)51(47,48)49)40-28(42)23(36)15-19-16-38-24-4-2-1-3-22(19)24/h1-12,16,23,25-26,38H,13-15,36H2,(H2,37,41)(H,39,43)(H,40,42)(H2,44,45,46)(H2,47,48,49).

What are the key properties of [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 757.57 g/mol, XLogP of 2.43, 15 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[3-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 59875014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).