3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C34H35ClN3O10P — CID 58798954

About 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 58798954) has the molecular formula C34H35ClN3O10P and a molecular weight of 712.09 g/mol. Its IUPAC name is 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 58798954
• Molecular Formula: C34H35ClN3O10P
• Molecular Weight: 712.09 g/mol
• Exact Mass: 711.17
• IUPAC Name: 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)Oc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
• InChI: InChI=1S/C34H35ClN3O10P/c1-37(19-7-6-18-35)49(44,46-21-25-16-17-32(47-25)38(42)43)48-24-14-12-23(13-15-24)20-31(33(39)40)36-34(41)45-22-30-28-10-4-2-8-26(28)27-9-3-5-11-29(27)30/h2-5,8-17,30-31H,6-7,18-22H2,1H3,(H,36,41)(H,39,40)
• InChIKey: AFXPGPWTTBKLBT-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 170.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.09
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 58798954) is 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)Oc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.

What is the InChIKey of 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is AFXPGPWTTBKLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN3O10P/c1-37(19-7-6-18-35)49(44,46-21-25-16-17-32(47-25)38(42)43)48-24-14-12-23(13-15-24)20-31(33(39)40)36-34(41)45-22-30-28-10-4-2-8-26(28)27-9-3-5-11-29(27)30/h2-5,8-17,30-31H,6-7,18-22H2,1H3,(H,36,41)(H,39,40).

What are the key properties of 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 712.09 g/mol, XLogP of 7.38, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 58798954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).