methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate

C28H34N4O7 — CID 18213524

About methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate (PubChem CID 18213524) has the molecular formula C28H34N4O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18213524
• Molecular Formula: C28H34N4O7
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.24
• IUPAC Name: methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cccc(C)c1O)N(CC#N)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34N4O7/c1-18-10-9-13-20(24(18)34)23(25(35)30-17-22(33)38-5)32(15-14-29)26(36)21(16-19-11-7-6-8-12-19)31-27(37)39-28(2,3)4/h6-13,21,23,34H,15-17H2,1-5H3,(H,30,35)(H,31,37)
• InChIKey: QUEQZOVNUIEWLR-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate (CID 18213524) is methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cccc(C)c1O)N(CC#N)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The InChIKey is QUEQZOVNUIEWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7/c1-18-10-9-13-20(24(18)34)23(25(35)30-17-22(33)38-5)32(15-14-29)26(36)21(16-19-11-7-6-8-12-19)31-27(37)39-28(2,3)4/h6-13,21,23,34H,15-17H2,1-5H3,(H,30,35)(H,31,37).

What are the key properties of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate has a molecular weight of 538.60 g/mol, XLogP of 2.52, 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18213524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).