tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate

C33H42N4O6 — CID 18010385

About tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18010385) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18010385
• Molecular Formula: C33H42N4O6
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.31
• IUPAC Name: tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H42N4O6/c1-9-23-16-13-17-25(20-23)27(37(19-18-34)29(39)22(2)35-31(41)43-33(6,7)8)28(38)36-26(30(40)42-32(3,4)5)21-24-14-11-10-12-15-24/h9-17,20,22,26-27H,1,19,21H2,2-8H3,(H,35,41)(H,36,38)
• InChIKey: DAMPSVDJFOKIMR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18010385) is tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate is C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is DAMPSVDJFOKIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-9-23-16-13-17-25(20-23)27(37(19-18-34)29(39)22(2)35-31(41)43-33(6,7)8)28(38)36-26(30(40)42-32(3,4)5)21-24-14-11-10-12-15-24/h9-17,20,22,26-27H,1,19,21H2,2-8H3,(H,35,41)(H,36,38).

What are the key properties of tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 590.72 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18010385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).