methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate

C28H35N3O7 — CID 73195489

About methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate

methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate (PubChem CID 73195489) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate
• PubChem CID: 73195489
• Molecular Formula: C28H35N3O7
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.25
• IUPAC Name: methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate
• SMILES: COC(=O)CN(Cc1ccccc1)C(=O)C(=O)CN(Cc1ccccc1)C(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H35N3O7/c1-20(29-27(36)38-28(2,3)4)25(34)30(16-21-12-8-6-9-13-21)18-23(32)26(35)31(19-24(33)37-5)17-22-14-10-7-11-15-22/h6-15,20H,16-19H2,1-5H3,(H,29,36)
• InChIKey: JJNHMRDJRROYKR-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate?

The IUPAC name of methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate (CID 73195489) is methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate?

The canonical SMILES for methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)C(=O)CN(Cc1ccccc1)C(=O)C(C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate?

The InChIKey is JJNHMRDJRROYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-20(29-27(36)38-28(2,3)4)25(34)30(16-21-12-8-6-9-13-21)18-23(32)26(35)31(19-24(33)37-5)17-22-14-10-7-11-15-22/h6-15,20H,16-19H2,1-5H3,(H,29,36).

What are the key properties of methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate?

methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate has a molecular weight of 525.60 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate is sourced from PubChem (CID 73195489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).