methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate

C30H39N4O5P — CID 71122211

About methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate

methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate (PubChem CID 71122211) has the molecular formula C30H39N4O5P and a molecular weight of 566.64 g/mol. Its IUPAC name is methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate
• PubChem CID: 71122211
• Molecular Formula: C30H39N4O5P
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.27
• IUPAC Name: methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=O)(CCCNCc1ccc(-c2ccc(C)cc2)c(-c2ccccc2)n1)NC(C)C(=O)OC
• InChI: InChI=1S/C30H39N4O5P/c1-21-12-14-24(15-13-21)27-17-16-26(32-28(27)25-10-7-6-8-11-25)20-31-18-9-19-40(37,33-22(2)29(35)38-4)34-23(3)30(36)39-5/h6-8,10-17,22-23,31H,9,18-20H2,1-5H3,(H2,33,34,37)
• InChIKey: VLEYTFZAVXDNAI-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate?

The IUPAC name of methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate (CID 71122211) is methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate.

What is the SMILES notation for methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate?

The canonical SMILES for methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(CCCNCc1ccc(-c2ccc(C)cc2)c(-c2ccccc2)n1)NC(C)C(=O)OC.

What is the InChIKey of methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate?

The InChIKey is VLEYTFZAVXDNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N4O5P/c1-21-12-14-24(15-13-21)27-17-16-26(32-28(27)25-10-7-6-8-11-25)20-31-18-9-19-40(37,33-22(2)29(35)38-4)34-23(3)30(36)39-5/h6-8,10-17,22-23,31H,9,18-20H2,1-5H3,(H2,33,34,37).

What are the key properties of methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate?

methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate has a molecular weight of 566.64 g/mol, XLogP of 4.70, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(1-methoxy-1-oxopropan-2-yl)amino]-[3-[[5-(4-methylphenyl)-6-phenyl-2-pyridinyl]methylamino]propyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 71122211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).