benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate

C40H44N3O8P — CID 87736154

About benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate

benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate (PubChem CID 87736154) has the molecular formula C40H44N3O8P and a molecular weight of 725.78 g/mol. Its IUPAC name is benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 87736154
• Molecular Formula: C40H44N3O8P
• Molecular Weight: 725.78 g/mol
• Exact Mass: 725.29
• IUPAC Name: benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
• SMILES: COP(=O)(OC)C(CCc1ccccc1)NC(CC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H44N3O8P/c1-48-52(47,49-2)37(23-22-29-14-6-3-7-15-29)42-35(25-38(44)50-27-30-16-8-4-9-17-30)39(45)43-36(40(46)51-28-31-18-10-5-11-19-31)24-32-26-41-34-21-13-12-20-33(32)34/h3-21,26,35-37,41-42H,22-25,27-28H2,1-2H3,(H,43,45)
• InChIKey: YNKZGANLDBMHJG-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 145.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.78
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate (CID 87736154) is benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate is COP(=O)(OC)C(CCc1ccccc1)NC(CC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is YNKZGANLDBMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N3O8P/c1-48-52(47,49-2)37(23-22-29-14-6-3-7-15-29)42-35(25-38(44)50-27-30-16-8-4-9-17-30)39(45)43-36(40(46)51-28-31-18-10-5-11-19-31)24-32-26-41-34-21-13-12-20-33(32)34/h3-21,26,35-37,41-42H,22-25,27-28H2,1-2H3,(H,43,45).

What are the key properties of benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate?

benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 725.78 g/mol, XLogP of 6.48, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 87736154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).