methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate

C27H32N4O7 — CID 18067252

About methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate

methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (PubChem CID 18067252) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
• PubChem CID: 18067252
• Molecular Formula: C27H32N4O7
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32N4O7/c1-27(2,3)38-26(36)30-21(16-18-10-12-20(32)13-11-18)25(35)31(15-14-28)23(19-8-6-5-7-9-19)24(34)29-17-22(33)37-4/h5-13,21,23,32H,15-17H2,1-4H3,(H,29,34)(H,30,36)
• InChIKey: NJKHJZDWRWLYTM-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (CID 18067252) is methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?

The InChIKey is NJKHJZDWRWLYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-27(2,3)38-26(36)30-21(16-18-10-12-20(32)13-11-18)25(35)31(15-14-28)23(19-8-6-5-7-9-19)24(34)29-17-22(33)37-4/h5-13,21,23,32H,15-17H2,1-4H3,(H,29,34)(H,30,36).

What are the key properties of methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?

methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate has a molecular weight of 524.57 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is sourced from PubChem (CID 18067252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).