tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C32H42N4O7 — CID 18010520

About tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18010520) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18010520
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)ccc1O
• InChI: InChI=1S/C32H42N4O7/c1-20-18-23(14-15-25(20)37)26(36(17-16-33)28(39)21(2)34-30(41)43-32(6,7)8)27(38)35-24(29(40)42-31(3,4)5)19-22-12-10-9-11-13-22/h9-15,18,21,24,26,37H,17,19H2,1-8H3,(H,34,41)(H,35,38)
• InChIKey: SLZNFWGJNSRXBR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	4.08
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 tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18010520) is tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)ccc1O.

What is the InChIKey of tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is SLZNFWGJNSRXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-20-18-23(14-15-25(20)37)26(36(17-16-33)28(39)21(2)34-30(41)43-32(6,7)8)27(38)35-24(29(40)42-31(3,4)5)19-22-12-10-9-11-13-22/h9-15,18,21,24,26,37H,17,19H2,1-8H3,(H,34,41)(H,35,38).

What are the key properties of tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 594.71 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18010520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).